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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 11:53:55 


 Please reference: Collaborative Computational Project, Number 4. 2011.
 "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242.
 as well as any specific reference in the program write-up.


 $TEXT:Reference1: $$ Primary reference $$ 
   "Overview of refinement procedures within REFMAC5: utilizing data from different sources"
   O.Kovalevskiy, R.A.Nicholls, F.Long, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 492-505

 $$
 $SUMMARY :Reference1:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Primary reference for EM $$ 
   "Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM
   R.A. Nicholls, M. Tykac, O.Kovalevskiy, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 215-227

 $$
 $SUMMARY :Reference2:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Secondary reference $$ 
   "REFMAC5 for the refinement of macromolecular crystal structures:"
   G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) 
   Acta Crystallogr. D67, 355-367

 $$
 $SUMMARY :Reference3:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference2: $$ Secondary reference $$ 
   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
   Acta Crystallogr. D53, 240-255
   EU  Validation contract: BIO2CT-92-0524

 $$
 $SUMMARY :Reference4:  $$ Refmac: $$
 :TEXT:Reference2: $$

  Data line--- make check NONE
  Data line--- make     hydrogen ALL     hout NO     peptide NO     cispeptide YES     ssbridge YES     symmetry YES     sugar YES     connectivity NO     link NO
  Data line--- refi     type REST     resi MLKF     meth CGMAT     bref ISOT
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- weight     MATRIX 0.048
  Data line--- monitor MEDIUM     torsion 10.0     distance 10.0     angle 10.0     plane 10.0     chiral 10.0     bfactor 10.0     bsphere 10.0     rbond 10.0     ncsr 10.0
  Data line--- PNAME BO+Fe
  Data line--- DNAME BF19
  Data line--- RSIZE 80
  Data line--- refi reso 47.35 2.59
  Data line--- ncyc 10
  Data line--- bins 10
  Data line--- weight matrix 0.0480
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: BO_R.mtz 

 LABIN FP=FP SIGFP=SIGFP FREE=FreeR_flag

    ****                     Input and Default parameters#                      ****


Input coordinate file.  Logical name - XYZIN actual file name  - BO_edit94_refmac1.pdb
Output coordinate file. Logical name - XYZOUT actual file name - BO_R00_2-59A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - BO_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - BO_R00_2-59A.mtz

Cell from mtz :   134.507   204.057   226.976    90.000    90.000    90.000
Space group from mtz: number -   22; name - F 2 2 2

  Refinement type                        : Restrained

    ****                           Makecif parameters                           ****

Dictionary files for restraints : /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/ener_lib.cif
User supplied dictionary entries: merge_TRP-HIS_FC6.cif
    Program will rely on residue and atom names. No checking
    If this option is used then monomers should be checked carefully before using
    Hydrogens will be restored in their riding positions
    Links between monomers will be checked. Only those links present in the coordinate file will be used
    All links to sugar will be analysed and used
    For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif
    Symmetry related links will be analysed and used
    Cis peptides will be found and used automatically


  Residual                               : Rice Maximum Likelihood for Fs

    ****                    Least-square scaling parameters                     ****

Overall scale
Overall B value
Overall anisotropic B with tr(B) = 0.0
Constant bulk solvent in non protein region
Probe radii for non-ions     1.200
Probe radii for ions         0.800
Shrinkage of the mask  by    0.800


    ****                 Map sharpening parameters and methods                  ****

No map sharpening will be performed

  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:    10       0.0149
  Refinement of individual isotropic Bfactors
  Refinement resln        :    47.3545  2.5900
  Estimated number of reflections :      63263
  Free R exclusion - flag equals:     0
  Weighting by comparison of trace of matrix
  Weighting parameters   :     0.0480
  Refinement cycles       :    10
  Scaling type                           :
          Wilson scaling type with Guassians

  Estimation of D/Sigma in resolution bins
  using  free set of reflns with experimental sigmas
  using  free set of reflns with experimental sigmas

  Scaling and SigmaA resln:    47.3545  2.5900

  Damping factors:     1.0000  1.0000  1.0000


    ****                    Geometry restraints and weights                     ****


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

 Planar groups (all and main chain)
          WEIGHT= 1.00 1.00

 Chiral centers
          Weight= 1.00

 NON-BONDED CONTACTS
          Overall weight                          =  1.00
          Sigma for simple VDW                    =  0.20
          Sigma for VDW trhough torsion angle     =  0.20
          Sigma for HBOND                         =  0.20
          Sigma for metal-ion                     =  0.20
          Sigma for DUMMY and other atom          =  0.30
          Distance for donor-accepetor = vdw1+vdw2+(-0.30)
          Distance for acceptor - H    = vdw1+     ( 0.10)
          VDW distance through torsion = vdw1+vdw2+(-0.30)
          Distance for DUMMY-others    = vdw1+vdw2+(-0.70)

 TORSION ANGLES
          Weight= 1.00

 THERMAL FACTORS
          Weight= 1.00
     Main chain bond (1-2 neighbour)          1.5A**2
     Main chain angle (1-3 neighbour)         2.0A**2
     Side chain bond                          3.0A**2
     Side chain angle                         4.5A**2

 RESTRAINTS AGAINST EXCESSIVE SHIFTS
     Positional parameters                   0.00A
     Thermal parameters                      0.00A
     Occupancy parameters                    0.00

 RADIUS OF CONFIDENCE
     Positional parameters 0.00A
     Thermal parameters    0.00A**2
     Occupancy parameters  0.00

Monitoring style is "MEDIUM". Complete information will be printed out in the
first and last cycle. In all other cycles minimum information will be printed out
Sigma cutoffs for printing out outliers
If deviation of restraint parameter > alpha*sigma then information will be printed out
Distance outliers      10.000
Angle outliers         10.000
Torsion outliers       10.000
Chiral volume outliers 10.000
Plane outliers         10.000
Non-bonding outliers   10.000
B value  outliers      10.000
---------------------------------------------------------------

 Input file :BO_edit94_refmac1.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         ?
 _lib_version      ?
 _lib_update       ?
  ------------------------------
  WARNING: duplicated name of monomer FC6
           Last entry will be used.
  NUMBER OF MONOMERS IN THE LIBRARY          : 24624
                with complete description    : 24624
  NUMBER OF MODIFICATIONS                    :    72
  NUMBER OF LINKS                            :    78
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    9511
  Number of residues :    1660
  Number of chains   :      49
  I am reading library. Please wait.
                mon_lib.cif
  WARNING : link: NAG<-->NA  is without link_id
 Atoms O6  NA           544         554
            link will be created with covalent bond only. Bond=     2.310
  WARNING : description of link:NAG-NA   is not in the dictionary
            link will be created with bond_length =   2.310
  WARNING : link: NAG<-->NA  is without link_id
 Atoms O6  NA          1101        1110
            link will be created with covalent bond only. Bond=     2.310
  WARNING : CIS peptide bond is found, angle =      9.83
            ch:AAA  res: 447  ALA              --> 448  PRO
  WARNING : CIS peptide bond is found, angle =      2.54
            ch:AAA  res: 465  HIS              --> 466  ASP
  WARNING : CIS peptide bond is found, angle =      7.98
            ch:BBB  res: 447  ALA              --> 448  PRO
  WARNING : CIS peptide bond is found, angle =      0.03
            ch:BBB  res: 465  HIS              --> 466  ASP
  INFO:     link is found (not be used) dist=   2.593 ideal_dist=   2.275
            ch:AAA  res:  63  ASP              at:OD2 .->ch:AuA  res:1002  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.943 ideal_dist=   2.305
            ch:AAA  res:  86  ASN              at:O   .->ch:AvA  res:1003  NA               at:NA  .
  INFO:     link is found (not be used) dist=   1.817 ideal_dist=   2.075
            ch:AAA  res:  94  HIS              at:NE2 .->ch:AdA  res: 604  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.052 ideal_dist=   2.075
            ch:AAA  res:  96  HIS              at:ND1 .->ch:AcA  res: 603  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.006 ideal_dist=   2.075
            ch:AAA  res: 134  HIS              at:NE2 .->ch:AcA  res: 603  CU               at:CU  .
  INFO:     link is found (not be used) dist=   1.929 ideal_dist=   2.075
            ch:AAA  res: 136  HIS              at:NE2 .->ch:AbA  res: 602  CU               at:CU  .
  INFO:     link is found (not be used) dist=   3.098 ideal_dist=   2.434
            ch:AAA  res: 284  SER              at:OG  .->ch:AwA  res:1004  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.538 ideal_dist=   2.305
            ch:AAA  res: 285  ASP              at:OD1 .->ch:AwA  res:1004  NA               at:NA  .
  WARNING : link:TRP-HIS  is found dist =     1.407 ideal_dist=     1.410
            ch:AAA  res: 396  TRP              at:CD1 .->AAA  res: 398  HIS              at:NE2 .
  INFO:     link is found (not be used) dist=   2.100 ideal_dist=   2.075
            ch:AAA  res: 398  HIS              at:ND1 .->ch:AaA  res: 601  CU               at:CU  .
  INFO:     link is found (not be used) dist=   1.839 ideal_dist=   2.075
            ch:AAA  res: 401  HIS              at:NE2 .->ch:AdA  res: 604  CU               at:CU  .
  INFO:     link is found (not be used) dist=   1.955 ideal_dist=   2.075
            ch:AAA  res: 403  HIS              at:NE2 .->ch:AbA  res: 602  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.807 ideal_dist=   2.305
            ch:AAA  res: 404  LEU              at:O   .->ch:AxA  res:1005  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.692 ideal_dist=   2.305
            ch:AAA  res: 447  ALA              at:O   .->ch:AxA  res:1005  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.058 ideal_dist=   2.075
            ch:AAA  res: 456  HIS              at:NE2 .->ch:AbA  res: 602  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.179 ideal_dist=   2.400
            ch:AAA  res: 457  CYS              at:SG  .->ch:AaA  res: 601  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.191 ideal_dist=   2.075
            ch:AAA  res: 458  HIS              at:NE2 .->ch:AcA  res: 603  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.172 ideal_dist=   2.075
            ch:AAA  res: 462  HIS              at:ND1 .->ch:AaA  res: 601  CU               at:CU  .
  WARNING : link:NAG-ASN  is found dist =     1.443 ideal_dist=     1.439
            ch:AAA  res: 472  ASN              at:ND2 .->AeA  res: 701  NAG              at:C1  .
  WARNING : link:NAG-ASN  is found dist =     1.443 ideal_dist=     1.439
            ch:AAA  res: 482  ASN              at:ND2 .->AjA  res: 711  NAG              at:C1  .
  INFO:     link is found (not be used) dist=   3.067 ideal_dist=   2.305
            ch:AAA  res: 525  GLU              at:OE1 .->ch:AtA  res:1001  NA               at:NA  .
  WARNING : link:BETA1-4  is found dist =     1.429 ideal_dist=     1.439
            ch:AeA  res: 701  NAG              at:O4  .->AfA  res: 702  NAG              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.437 ideal_dist=     1.439
            ch:AfA  res: 702  NAG              at:O4  .->AgA  res: 703  BMA              at:C1  .
  WARNING : link:ALPHA1-3 is found dist =     1.460 ideal_dist=     1.439
            ch:AgA  res: 703  BMA              at:O3  .->AhA  res: 704  MAN              at:C1  .
  WARNING : link:ALPHA1-6 is found dist =     1.462 ideal_dist=     1.439
            ch:AgA  res: 703  BMA              at:O6  .->AiA  res: 705  MAN              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.426 ideal_dist=     1.439
            ch:AjA  res: 711  NAG              at:O4  .->AkA  res: 712  NAG              at:C1  .
  WARNING : link:NAG-NA   is found dist =     2.345 ideal_dist=     2.310
            ch:AjA  res: 711  NAG              at:O6  .->AtA  res:1001  NA               at:NA  .
  WARNING : link:BETA1-4  is found dist =     1.438 ideal_dist=     1.439
            ch:AkA  res: 712  NAG              at:O4  .->AlA  res: 713  BMA              at:C1  .
  INFO:     link is found (not be used) dist=   1.844 ideal_dist=   2.075
            ch:BBB  res:  94  HIS              at:NE2 .->ch:BdB  res: 604  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.165 ideal_dist=   2.075
            ch:BBB  res:  96  HIS              at:ND1 .->ch:BcB  res: 603  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.113 ideal_dist=   2.075
            ch:BBB  res: 134  HIS              at:NE2 .->ch:BcB  res: 603  CU               at:CU  .
  INFO:     link is found (not be used) dist=   1.922 ideal_dist=   2.075
            ch:BBB  res: 136  HIS              at:NE2 .->ch:BbB  res: 602  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.484 ideal_dist=   2.275
            ch:BBB  res: 261  GLU              at:OE2 .->ch:BtB  res:1003  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.560 ideal_dist=   2.305
            ch:BBB  res: 285  ASP              at:OD1 .->ch:BsB  res:1002  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.694 ideal_dist=   2.305
            ch:BBB  res: 338  ASP              at:OD1 .->ch:BtB  res:1003  NA               at:NA  .
  WARNING : link:TRP-HIS  is found dist =     1.397 ideal_dist=     1.410
            ch:BBB  res: 396  TRP              at:CD1 .->BBB  res: 398  HIS              at:NE2 .
  INFO:     link is found (not be used) dist=   2.049 ideal_dist=   2.075
            ch:BBB  res: 398  HIS              at:ND1 .->ch:BaB  res: 601  CU               at:CU  .
  INFO:     link is found (not be used) dist=   1.940 ideal_dist=   2.075
            ch:BBB  res: 401  HIS              at:NE2 .->ch:BdB  res: 604  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.060 ideal_dist=   2.075
            ch:BBB  res: 403  HIS              at:NE2 .->ch:BbB  res: 602  CU               at:CU  .
  INFO:     link is found (not be used) dist=   1.977 ideal_dist=   2.075
            ch:BBB  res: 456  HIS              at:NE2 .->ch:BbB  res: 602  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.134 ideal_dist=   2.400
            ch:BBB  res: 457  CYS              at:SG  .->ch:BaB  res: 601  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.325 ideal_dist=   2.075
            ch:BBB  res: 458  HIS              at:NE2 .->ch:BcB  res: 603  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.091 ideal_dist=   2.075
            ch:BBB  res: 462  HIS              at:ND1 .->ch:BaB  res: 601  CU               at:CU  .
  WARNING : link:NAG-ASN  is found dist =     1.437 ideal_dist=     1.439
            ch:BBB  res: 472  ASN              at:ND2 .->BeB  res: 701  NAG              at:C1  .
  WARNING : link:NAG-ASN  is found dist =     1.441 ideal_dist=     1.439
            ch:BBB  res: 482  ASN              at:ND2 .->BiB  res: 711  NAG              at:C1  .
  INFO:     link is found (not be used) dist=   3.044 ideal_dist=   2.305
            ch:BBB  res: 522  THR              at:O   .->ch:BrB  res:1001  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.973 ideal_dist=   2.305
            ch:BBB  res: 525  GLU              at:OE1 .->ch:BrB  res:1001  NA               at:NA  .
  WARNING : link:BETA1-4  is found dist =     1.430 ideal_dist=     1.439
            ch:BeB  res: 701  NAG              at:O4  .->BfB  res: 702  NAG              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.442 ideal_dist=     1.439
            ch:BfB  res: 702  NAG              at:O4  .->BgB  res: 703  BMA              at:C1  .
  WARNING : link:ALPHA1-3 is found dist =     1.454 ideal_dist=     1.439
            ch:BgB  res: 703  BMA              at:O3  .->BhB  res: 704  MAN              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.451 ideal_dist=     1.439
            ch:BiB  res: 711  NAG              at:O4  .->BjB  res: 712  NAG              at:C1  .
  WARNING : link:NAG-NA   is found dist =     2.330 ideal_dist=     2.310
            ch:BiB  res: 711  NAG              at:O6  .->BrB  res:1001  NA               at:NA  .
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:27-JUN-18
  --------------------------------
  ATTENTION: atom:OXT  ASP               533  BBB  is missing in the structure
  Number of chains                  :      49
  Total number of monomers          :    1660
  Number of atoms                   :   18996
  Number of missing atoms           :       0
  Number of rebuilt atoms           :    8390
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0

_ccp4_form_factor.scat_method    'Sum of Gaussians'
_ccp4_form_factor.scat_data_source  X-ray


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


  N     12.2220   0.0057   3.1346   9.8933   2.0141  28.9975   1.1672   0.5826 -11.5379
  H      0.4930  10.5109   0.3229  26.1257   0.1402   3.1424   0.0408  57.7997   0.0030
  C      2.3103  20.8439   1.0201  10.2075   1.5888   0.5687   0.8651  51.6512   0.2156
  O      3.0487  13.2771   2.2870   5.7011   1.5464   0.3239   0.8671  32.9089   0.2508
  S      6.9054   1.4679   5.2035  22.2151   1.4379   0.2536   1.5863  56.1720   1.0317
  CU    13.3445   3.5828   7.1711   0.2470   5.6185  11.3966   1.6743  64.8126   1.2284
  FE    11.7738   4.7611   7.3600   0.3072   3.5235  15.3535   2.3054  76.8805   1.3103
  NA     4.7659   3.2850   3.1758   8.8422   1.2683   0.3136   1.1136 129.4240   0.7258
  CL    11.4601   0.0104   7.1962   1.1662   6.2554  18.5194   1.6455  47.7784  -9.3638



--------------------------------------------------------------------------------
 External restraints group   :            1
 External restraints file    :input_keywords
 Fail if one of the atoms involved in the restraints is missing in the pdb file
 Use restraints for all defined atoms
 Ignore restraints if abs(dmod-drest) >    50.000000     *sigma
 Ignore retraints if input dist >   1.00000003E+32
 Weight scale sigmas         :
       scale bond(dist) sigma :   1.0000000    
       scale angle sigma      :   1.0000000    
       scale torsion sigma    :   1.0000000    
       scale plane sigma      :   1.0000000    
       scale chiral sigma     :   1.0000000    
       scale interval sigma   :   1.0000000    
 Weight min sigma            :   0.0000000    
 Weight max sigma            :   100.00000    
 GM parameter                :  1.99999996E-02
 Number of distances         :           0
 Number of angles            :           0
 Number of torsions          :           0
 Number of planes            :           0
 Number of chirals           :           0
 Number of intervals         :           0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
                        Standard  External       All
                Bonds:     17143         0     17143
               Angles:     31087         0     31087
              Chirals:      1196         0      1196
               Planes:      2670         0      2670
             Torsions:      9147         0      9147
            Intervals:         0         0         0
--------------------------------------------------------------------------------


    ****                 Harmonic special positions restraints                  ****

 Harmonic restraints: sum 1/sigma^2 (x-x_c)^2
 x - position of atoms, x_c - current positions

 Special positions sum 1/sigma^2(x-sum (R_sym x +t_sym))^2
 x - position of atom, (R_sym,t_sym) are set of symmetry operators for which x =R_sym x +t_sym)

 Data line--- external harmonic residues from 801 A to 804 A sigma 0.03
 Data line--- external harmonic residues from 801 B to 805 B sigma 0.03
 Data line--- external harmonic residues from 139 B to 139 B sigma 0.01
 Data line--- external harmonic residues from 274 B to 274 B sigma 0.01

  Number of harmonic restraints       =          191
  Number of atoms in special position =            0
 -----------------------------------------------------


    ****                           Info from mtz file                           ****

FreeR flag                            0
Number of "free" reflections       2449
Number of   all  reflections      48484
--------------------------------------------------------------------------------
 Number of reflections in file      72569
 Number of reflections read          48484

   Current auto weighting coefficient =    8.9744797    

 mode : HKRF


######  TLS Group Definitions ######



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

Bond angle deviations from the ideal >10.000Sigma will be monitored

A    701 NAG O4    - A    702 NAG H1    mod.=  57.17 id.= 109.47 dev= 52.304 sig.=  3.000
A    702 NAG H1    - A    702 NAG C2    mod.= 140.08 id.= 108.34 dev=-31.743 sig.=  3.000
A    702 NAG O4    - A    703 BMA H1    mod.=  55.62 id.= 109.47 dev= 53.855 sig.=  3.000
A    703 BMA H1    - A    703 BMA C2    mod.= 145.94 id.= 108.34 dev=-37.596 sig.=  3.000
A    703 BMA O3    - A    704 MAN H1    mod.=  50.98 id.= 109.47 dev= 58.490 sig.=  3.000
A    704 MAN H1    - A    704 MAN C2    mod.= 140.08 id.= 108.34 dev=-31.739 sig.=  3.000
A    711 NAG O4    - A    712 NAG H1    mod.=  56.38 id.= 109.47 dev= 53.088 sig.=  3.000
A    712 NAG H1    - A    712 NAG C2    mod.= 139.23 id.= 108.34 dev=-30.886 sig.=  3.000
A    712 NAG O4    - A    713 BMA H1    mod.=  51.74 id.= 109.47 dev= 57.728 sig.=  3.000
A    713 BMA H1    - A    713 BMA C2    mod.= 140.24 id.= 108.34 dev=-31.904 sig.=  3.000
B    701 NAG O4    - B    702 NAG H1    mod.=  57.07 id.= 109.47 dev= 52.398 sig.=  3.000
B    702 NAG H1    - B    702 NAG C2    mod.= 141.41 id.= 108.34 dev=-33.070 sig.=  3.000
B    702 NAG O4    - B    703 BMA H1    mod.=  52.08 id.= 109.47 dev= 57.390 sig.=  3.000
B    703 BMA H1    - B    703 BMA C2    mod.= 142.05 id.= 108.34 dev=-33.712 sig.=  3.000
B    703 BMA O3    - B    704 MAN H1    mod.=  52.59 id.= 109.47 dev= 56.881 sig.=  3.000
B    704 MAN H1    - B    704 MAN C2    mod.= 139.77 id.= 108.34 dev=-31.431 sig.=  3.000
B    711 NAG O4    - B    712 NAG H1    mod.=  52.26 id.= 109.47 dev= 57.209 sig.=  3.000
B    712 NAG H1    - B    712 NAG C2    mod.= 139.57 id.= 108.34 dev=-31.235 sig.=  3.000

    ****                Large deviation of atoms from planarity                 ****

Deviations from the planarity >10.000Sigma will be monitored
Atom: A     24 ARG CD    deviation=  -0.29 sigma.=   0.02
Atom: A     24 ARG HE    deviation=   0.29 sigma.=   0.02
Atom: A    125 ARG CD    deviation=   0.34 sigma.=   0.02
Atom: A    125 ARG HE    deviation=  -0.33 sigma.=   0.02
Atom: A    317 ARG CD    deviation=   0.22 sigma.=   0.02
Atom: A    317 ARG HE    deviation=  -0.22 sigma.=   0.02
Atom: A    353 ARG CD    deviation=   0.20 sigma.=   0.02
Atom: A    353 ARG HE    deviation=  -0.20 sigma.=   0.02
Atom: A    497 ARG CD    deviation=  -0.37 sigma.=   0.02
Atom: A    497 ARG HE    deviation=   0.36 sigma.=   0.02
Atom: B    125 ARG CD  B deviation=  -0.37 sigma.=   0.02
Atom: B    125 ARG HE  B deviation=   0.36 sigma.=   0.02
Atom: B    294 ARG CD    deviation=   0.64 sigma.=   0.02
Atom: B    294 ARG HE    deviation=  -0.63 sigma.=   0.02
Atom: B    356 ARG CD  A deviation=  -0.23 sigma.=   0.02
Atom: B    356 ARG HE  A deviation=   0.23 sigma.=   0.02

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  352
 Maximuum H,K,L                 :    53   80   88
 Minimum acceptable grid spacing:   137  208  232
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  352
 Maximuum H,K,L                 :    53   80   88
 Minimum acceptable grid spacing:   137  208  232
 Weight matrix   4.80000004E-02
 Actual weight    12.608454      is applied to the X-ray term
Norm of X_ray positional gradient                21.5
Norm of Geom. positional gradient                111.
Norm of X_ray B-factor gradient                  34.6
Norm of Geom. B-factor gradient                  22.8
Product of X_ray and Geom posit. gradients     -0.181E+08
 Cosine of angle between them                      -0.144
Product of X_ray and Geom B-fact gradients     -0.100E+08
 Cosine of angle between them                      -0.732


Residuals: XRAY=     0.4133E+07 GEOM=     0.6152E+05 TOTAL=     0.4195E+07
 function value    4194863.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.013     0.013
Bond distances: others                         7916     0.035     0.017
Bond angles  : refined atoms                  12693     1.587     1.703
Bond angles  : others                         18394     2.698     1.594
Torsion angles, period  1. refined             1092     7.546     5.000
Torsion angles, period  2. refined              517    32.016    21.915
Torsion angles, period  3. refined             1292    14.775    15.000
Torsion angles, period  4. refined               63    19.506    15.000
Chiral centres: refined atoms                  1196     0.072     0.200
Planar groups: refined atoms                  10391     0.014     0.020
Planar groups: others                          2032     0.031     0.020
VDW repulsions: refined_atoms                  1726     0.202     0.200
VDW repulsions.others                          7751     0.219     0.200
VDW; torsion: refined_atoms                    4225     0.175     0.200
VDW; torsion.others                            3897     0.095     0.200
HBOND: refined_atoms                            497     0.143     0.200
HBOND.others                                      6     0.080     0.200
Metal-ion: refined_atoms                         11     0.121     0.200
VDW repulsions: symmetry: refined_atoms          16     0.205     0.200
VDW repulsions: symmetry: others                 43     0.181     0.200
HBOND: symmetry: refined_atoms                    5     0.165     0.200
M. chain bond B values: refined atoms          4328     2.044     3.471
M. chain bond B values: others                 4327     2.040     3.470
M. chain angle B values: refined atoms         5426     3.217     5.203
M. chain angle B values: others                5427     3.218     5.204
S. chain bond B values: refined atoms          4898     2.630     3.847
S. chain bond B values: others                 4899     2.629     3.847
S. chain angle B values: refined atoms         7263     3.960     5.733
S. chain angle B values: others                7264     3.959     5.733
Long range B values: refined atoms             9970     5.775    40.571
Long range B values: others                    9885     5.767    40.544
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0055, B  =   11.7715
Partial structure    1: scale =     0.3816, B  =   42.5458
Overall anisotropic scale factors
   B11 =  -1.23 B22 =  -1.48 B33 =   2.72 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.008    1612  99.59  3045.1  2900.9  0.20  0.20      73  3186.5  2914.4  0.24  0.22
 0.023    2734 100.00  2203.9  2353.2  0.16  0.14     155  2214.0  2359.5  0.23  0.21
 0.038    3493 100.00  2450.3  2560.1  0.12  0.11     183  2444.5  2555.5  0.17  0.15
 0.052    4080 100.00  2534.2  2505.6  0.12  0.11     225  2466.6  2493.8  0.20  0.18
 0.067    4641 100.00  2161.8  2000.4  0.15  0.13     235  2247.9  2045.4  0.19  0.17
 0.082    5093  99.98  1718.4  1526.3  0.17  0.16     284  1663.9  1480.8  0.22  0.20
 0.097    5543 100.00  1294.7  1167.6  0.19  0.17     273  1309.3  1190.2  0.26  0.23
 0.112    5885 100.00   954.7   929.8  0.20  0.18     346   982.7   944.0  0.28  0.25
 0.127    6277  99.98   681.2   750.8  0.26  0.23     331   689.0   778.7  0.34  0.30
 0.142    6661 100.00   462.0   614.5  0.47  0.45     342   442.3   596.1  0.52  0.50
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    1. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0079   1328   0.849    284   0.745   1612   0.831  0.965  0.9088  0.9336  0.7444  0.8873
  0.0227   2453   0.882    281   0.791   2734   0.873  0.903  0.9468  0.9601  0.8886  0.9501
  0.0376   3203   0.909    290   0.877   3493   0.907  0.937  0.9660  0.9737  0.9426  0.9655
  0.0525   3795   0.893    285   0.819   4080   0.888  0.982  0.9537  0.9674  0.9146  0.9629
  0.0673   4355   0.895    286   0.818   4641   0.890  1.044  0.9588  0.9658  0.9258  0.9556
  0.0822   4799   0.880    294   0.791   5093   0.875  1.081  0.9368  0.9561  0.8766  0.9466
  0.0971   5252   0.826    291   0.716   5543   0.820  1.040  0.9098  0.9337  0.8322  0.9234
  0.1119   5592   0.780    293   0.671   5885   0.775  0.956  0.8880  0.9107  0.8089  0.9044
  0.1268   5986   0.703    291   0.536   6277   0.696  0.802  0.8449  0.8601  0.8030  0.8718
  0.1416   6386   0.450    284   0.382   6670   0.448  0.469  0.6124  0.6791  0.6400  0.7591
 $$
Resolution limits                    =     47.354     2.590
Number of used reflections           =      46028
Percentage observed                  =    99.9546
Percentage of free reflections       =     5.0480
Overall R factor                     =     0.1787
Free R factor                        =     0.2370
Average Fourier shell correlation    =     0.8971
AverageFree Fourier shell correlation=     0.8748
Overall weighted R factor            =     0.1503
Free weighted R factor               =     0.1999
Overall weighted R2 factor           =     0.1674
Free weighted R2 factor              =     0.2108
Average correlation coefficient      =     0.9030
Overall correlation coefficient      =     0.9565
Free correlation coefficient         =     0.9233
Cruickshanks DPI for coordinate error=     0.5141
DPI based on free R factor           =     0.2840
Overall figure of merit              =     0.7726
ML based su of positional parameters =     0.2333
ML based su of thermal parameters    =    11.7447
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Not converging with gamma equal    0.0000000    
 Trying gamma equal   5.24999984E-02
 Gamma decreased to   4.19999994E-02
 fvalues    327823.59       61515.160       4194863.5      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   4.80000004E-02
 Actual weight    11.036687      is applied to the X-ray term


 function value    3623809.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.009     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0055, B  =    0.0613
Partial structure    1: scale =     0.3819, B  =   44.1612
Overall anisotropic scale factors
   B11 =  -1.23 B22 =  -1.50 B33 =   2.73 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1773
Free R factor                        =     0.2373
Average Fourier shell correlation    =     0.9114
AverageFree Fourier shell correlation=     0.8893
Average correlation coefficient      =     0.9046
Overall figure of merit              =     0.7962
-----------------------------------------------------------------------------
 Trying gamma equal   4.19999994E-02
 Gamma decreased to   3.24545428E-02
 fvalues    325953.97       26357.027       3623809.0       4194863.5    


     CGMAT cycle number =      3

 Weight matrix   4.80000004E-02
 Actual weight    10.940505      is applied to the X-ray term


 function value    3586766.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.004     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0055, B  =    0.1027
Partial structure    1: scale =     0.3818, B  =   45.0222
Overall anisotropic scale factors
   B11 =  -1.20 B22 =  -1.52 B33 =   2.72 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1760
Free R factor                        =     0.2384
Average Fourier shell correlation    =     0.9147
AverageFree Fourier shell correlation=     0.8920
Average correlation coefficient      =     0.9076
Overall figure of merit              =     0.8007
-----------------------------------------------------------------------------
 Trying gamma equal   3.24545428E-02
 Gamma decreased to   2.37768572E-02
 fvalues    325488.81       25753.969       3586766.0       3623809.0    


     CGMAT cycle number =      4

 Weight matrix   4.80000004E-02
 Actual weight    10.991210      is applied to the X-ray term


 function value    3601752.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0055, B  =    0.0784
Partial structure    1: scale =     0.3816, B  =   45.4768
Overall anisotropic scale factors
   B11 =  -1.19 B22 =  -1.53 B33 =   2.72 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1758
Free R factor                        =     0.2391
Average Fourier shell correlation    =     0.9152
AverageFree Fourier shell correlation=     0.8922
Average correlation coefficient      =     0.9083
Overall figure of merit              =     0.8011
-----------------------------------------------------------------------------
 Trying gamma equal   2.37768572E-02
 Gamma decreased to   1.58880539E-02


 fvalues    325363.44       25500.639       3601045.0       3586766.0    
 fvalues    325363.44       25500.639       3601045.0       3601638.5    


     CGMAT cycle number =      5

 Weight matrix   4.80000041E-02
 Actual weight    11.060690      is applied to the X-ray term


 function value    3623864.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.0662
Partial structure    1: scale =     0.3815, B  =   45.9452
Overall anisotropic scale factors
   B11 =  -1.17 B22 =  -1.54 B33 =   2.72 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1758
Free R factor                        =     0.2396
Average Fourier shell correlation    =     0.9152
AverageFree Fourier shell correlation=     0.8919
Average correlation coefficient      =     0.9087
Overall figure of merit              =     0.8006
-----------------------------------------------------------------------------
 Trying gamma equal   1.58880539E-02
 Gamma decreased to   8.71641375E-03


 fvalues    325320.50       25502.902       3623402.3       3601638.5    
 fvalues    325320.50       25502.902       3623402.3       3623772.3    


     CGMAT cycle number =      6

 Weight matrix   4.80000004E-02
 Actual weight    11.077791      is applied to the X-ray term


 function value    3629075.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.0241
Partial structure    1: scale =     0.3815, B  =   46.2143
Overall anisotropic scale factors
   B11 =  -1.17 B22 =  -1.54 B33 =   2.71 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1758
Free R factor                        =     0.2401
Average Fourier shell correlation    =     0.9152
AverageFree Fourier shell correlation=     0.8917
Average correlation coefficient      =     0.9089
Overall figure of merit              =     0.8002
-----------------------------------------------------------------------------
 Trying gamma equal   8.71641375E-03
 Gamma decreased to   2.19674082E-03


 fvalues    325287.59       25484.023       3629248.3       3623772.3    

 fvalues    325287.59       25484.023       3628806.8       3628952.0    
 fvalues    325287.59       25484.023       3628806.8       3628952.0    


     CGMAT cycle number =      7

 Weight matrix   4.80000004E-02
 Actual weight    11.082574      is applied to the X-ray term


 function value    3630377.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.0262
Partial structure    1: scale =     0.3813, B  =   46.4896
Overall anisotropic scale factors
   B11 =  -1.16 B22 =  -1.55 B33 =   2.71 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1758
Free R factor                        =     0.2402
Average Fourier shell correlation    =     0.9152
AverageFree Fourier shell correlation=     0.8918
Average correlation coefficient      =     0.9089
Overall figure of merit              =     0.8002
-----------------------------------------------------------------------------
 Trying gamma equal   2.19674082E-03
 Not converging with gamma equal   2.19674082E-03
 Trying gamma equal   3.33133601E-02
 Gamma decreased to   2.70900354E-02


 fvalues    325266.97       25566.715       3630188.0       3628952.0    
 fvalues    325266.97       25566.715       3630188.0       3630362.0    


     CGMAT cycle number =      8

 Weight matrix   4.80000041E-02
 Actual weight    11.115025      is applied to the X-ray term


 function value    3641344.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =   -0.0117
Partial structure    1: scale =     0.3809, B  =   46.5807
Overall anisotropic scale factors
   B11 =  -1.16 B22 =  -1.55 B33 =   2.71 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1760
Free R factor                        =     0.2407
Average Fourier shell correlation    =     0.9152
AverageFree Fourier shell correlation=     0.8917
Average correlation coefficient      =     0.9089
Overall figure of merit              =     0.8000
-----------------------------------------------------------------------------
 Trying gamma equal   2.70900354E-02
 Gamma decreased to   2.14324687E-02


 fvalues    325317.91       25491.551       3641347.3       3630362.0    
 fvalues    325317.91       25491.551       3641347.3       3641408.0    


     CGMAT cycle number =      9

 Weight matrix   4.80000041E-02
 Actual weight    11.126589      is applied to the X-ray term


 function value    3644912.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.0024
Partial structure    1: scale =     0.3808, B  =   46.7396
Overall anisotropic scale factors
   B11 =  -1.16 B22 =  -1.55 B33 =   2.71 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1758
Free R factor                        =     0.2407
Average Fourier shell correlation    =     0.9151
AverageFree Fourier shell correlation=     0.8916
Average correlation coefficient      =     0.9090
Overall figure of merit              =     0.7998
-----------------------------------------------------------------------------
 Trying gamma equal   2.14324687E-02
 Gamma decreased to   1.62892267E-02


 fvalues    325291.63       25499.389       3644694.3       3641408.0    
 fvalues    325291.63       25499.389       3644694.3       3644885.8    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  352
 Maximuum H,K,L                 :    53   80   88
 Minimum acceptable grid spacing:   137  208  232
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  352
 Maximuum H,K,L                 :    53   80   88
 Minimum acceptable grid spacing:   137  208  232
 Weight matrix   4.80000041E-02
 Actual weight    11.147516      is applied to the X-ray term
Norm of X_ray positional gradient                17.3
Norm of Geom. positional gradient                17.3
Norm of X_ray B-factor gradient                  23.6
Norm of Geom. B-factor gradient                  23.4
Product of X_ray and Geom posit. gradients     -0.155E+08
 Cosine of angle between them                      -0.993
Product of X_ray and Geom B-fact gradients     -0.960E+07
 Cosine of angle between them                      -0.998


Residuals: XRAY=     0.3626E+07 GEOM=     0.2549E+05 TOTAL=     0.3652E+07
 function value    3651759.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.001     0.017
Bond angles  : refined atoms                  12693     1.611     1.703
Bond angles  : others                         18394     1.226     1.594
Torsion angles, period  1. refined             1092     7.920     5.000
Torsion angles, period  2. refined              517    31.876    21.915
Torsion angles, period  3. refined             1292    14.881    15.000
Torsion angles, period  4. refined               63    19.631    15.000
Chiral centres: refined atoms                  1196     0.062     0.200
Planar groups: refined atoms                  10391     0.006     0.020
Planar groups: others                          2032     0.001     0.020
VDW repulsions: refined_atoms                  1728     0.200     0.200
VDW repulsions.others                          7850     0.183     0.200
VDW; torsion: refined_atoms                    4225     0.168     0.200
VDW; torsion.others                            3936     0.077     0.200
HBOND: refined_atoms                            485     0.148     0.200
HBOND.others                                      1     0.095     0.200
Metal-ion: refined_atoms                         11     0.134     0.200
VDW repulsions: symmetry: refined_atoms          19     0.193     0.200
VDW repulsions: symmetry: others                 44     0.168     0.200
HBOND: symmetry: refined_atoms                    3     0.206     0.200
M. chain bond B values: refined atoms          4328     3.061     4.679
M. chain bond B values: others                 4327     3.058     4.677
M. chain angle B values: refined atoms         5426     4.513     7.009
M. chain angle B values: others                5427     4.513     7.011
S. chain bond B values: refined atoms          4898     3.822     5.124
S. chain bond B values: others                 4899     3.823     5.125
S. chain angle B values: refined atoms         7263     5.430     7.625
S. chain angle B values: others                7264     5.429     7.625
Long range B values: refined atoms             9963     6.956    54.756
Long range B values: others                    9885     6.954    54.720
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.0043
Partial structure    1: scale =     0.3807, B  =   46.9010
Overall anisotropic scale factors
   B11 =  -1.16 B22 =  -1.55 B33 =   2.71 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.008    1612  99.59  3015.6  2863.9  0.20  0.20      73  3155.7  2878.4  0.24  0.22
 0.023    2734 100.00  2182.6  2316.1  0.15  0.14     155  2192.6  2334.1  0.23  0.21
 0.038    3493 100.00  2426.6  2536.0  0.12  0.11     183  2420.9  2543.3  0.18  0.16
 0.052    4080 100.00  2509.8  2484.5  0.12  0.11     225  2442.7  2489.6  0.20  0.18
 0.067    4641 100.00  2140.9  1979.7  0.14  0.13     235  2226.1  2031.4  0.19  0.17
 0.082    5093  99.98  1701.8  1504.9  0.17  0.15     284  1647.9  1467.4  0.23  0.21
 0.097    5543 100.00  1282.2  1151.5  0.19  0.17     273  1296.6  1171.1  0.26  0.23
 0.112    5885 100.00   945.4   912.6  0.20  0.17     346   973.2   937.6  0.29  0.26
 0.127    6277  99.98   674.6   738.9  0.26  0.23     331   682.3   774.8  0.34  0.30
 0.142    6661 100.00   457.6   613.7  0.48  0.46     342   438.0   600.0  0.53  0.51
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   10. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0079   1328   0.851    284   0.744   1612   0.832  0.967  0.9098  0.9347  0.7452  0.8887
  0.0227   2453   0.891    281   0.809   2734   0.883  0.905  0.9499  0.9633  0.8894  0.9506
  0.0376   3203   0.913    290   0.882   3493   0.911  0.937  0.9668  0.9757  0.9397  0.9677
  0.0525   3795   0.895    285   0.822   4080   0.890  0.982  0.9547  0.9689  0.9138  0.9641
  0.0673   4355   0.898    286   0.821   4641   0.893  1.044  0.9593  0.9687  0.9232  0.9616
  0.0822   4799   0.881    294   0.785   5093   0.875  1.081  0.9351  0.9580  0.8645  0.9516
  0.0971   5252   0.823    291   0.712   5543   0.817  1.040  0.9094  0.9355  0.8327  0.9303
  0.1119   5592   0.769    293   0.656   5885   0.764  0.956  0.8829  0.9096  0.8023  0.9128
  0.1268   5986   0.737    291   0.574   6277   0.730  0.818  0.8590  0.8773  0.7973  0.8808
  0.1416   6386   0.608    284   0.511   6670   0.604  0.542  0.7219  0.7792  0.6347  0.7688
 $$
Resolution limits                    =     47.354     2.590
Number of used reflections           =      46028
Percentage observed                  =    99.9546
Percentage of free reflections       =     5.0480
Overall R factor                     =     0.1760
Free R factor                        =     0.2410
Average Fourier shell correlation    =     0.9151
AverageFree Fourier shell correlation=     0.8914
Overall weighted R factor            =     0.1476
Free weighted R factor               =     0.2034
Overall weighted R2 factor           =     0.1648
Free weighted R2 factor              =     0.2138
Average correlation coefficient      =     0.9090
Overall correlation coefficient      =     0.9581
Free correlation coefficient         =     0.9212
Cruickshanks DPI for coordinate error=     0.5062
DPI based on free R factor           =     0.2887
Overall figure of merit              =     0.7996
ML based su of positional parameters =     0.2192
ML based su of thermal parameters    =    10.9246
-----------------------------------------------------------------------------
 Trying gamma equal   1.62892267E-02
 Gamma decreased to   1.16135515E-02


 fvalues    325297.81       25488.188       3652370.0       3644885.8    

 fvalues    325297.81       25488.188       3651872.0       3651751.0    
 fvalues    325297.81       25488.188       3651872.0       3651751.0    

 LABOUT FreeR_flag=FreeR_flag FP=FP SIGFP=SIGFP FC=FC PHIC=PHIC FC_ALL=FC_ALL PHIC_ALL=PHIC_ALL FWT=FWT PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM FC_ALL_LS=FC_ALL_LS PHIC_ALL_LS=PHIC_ALL_LS

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: BO_R00_2-59A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.001     0.017
Bond angles  : refined atoms                  12693     1.612     1.703
Bond angles  : others                         18394     1.226     1.594
Torsion angles, period  1. refined             1092     7.923     5.000
Torsion angles, period  2. refined              517    31.854    21.915
Torsion angles, period  3. refined             1292    14.886    15.000
Torsion angles, period  4. refined               63    19.635    15.000
Chiral centres: refined atoms                  1196     0.062     0.200
Planar groups: refined atoms                  10391     0.006     0.020
Planar groups: others                          2032     0.001     0.020
VDW repulsions: refined_atoms                  1727     0.200     0.200
VDW repulsions.others                          7856     0.183     0.200
VDW; torsion: refined_atoms                    4223     0.168     0.200
VDW; torsion.others                            3941     0.076     0.200
HBOND: refined_atoms                            485     0.148     0.200
HBOND.others                                      1     0.094     0.200
Metal-ion: refined_atoms                         11     0.135     0.200
VDW repulsions: symmetry: refined_atoms          19     0.193     0.200
VDW repulsions: symmetry: others                 44     0.168     0.200
HBOND: symmetry: refined_atoms                    3     0.206     0.200
M. chain bond B values: refined atoms          4328     3.062     4.679
M. chain bond B values: others                 4327     3.060     4.678
M. chain angle B values: refined atoms         5426     4.515     7.010
M. chain angle B values: others                5427     4.515     7.012
S. chain bond B values: refined atoms          4898     3.824     5.125
S. chain bond B values: others                 4899     3.824     5.125
S. chain angle B values: refined atoms         7263     5.432     7.626
S. chain angle B values: others                7264     5.432     7.626
Long range B values: refined atoms             9960     6.957    54.756
Long range B values: others                    9882     6.955    54.719
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.0000
Partial structure    1: scale =     0.3807, B  =   46.9011
Overall anisotropic scale factors
   B11 =  -1.16 B22 =  -1.55 B33 =   2.71 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.008    1612  99.59  3015.6  2863.8  0.20  0.20      73  3155.7  2879.4  0.24  0.21
 0.023    2734 100.00  2182.6  2315.9  0.15  0.14     155  2192.6  2333.9  0.23  0.21
 0.038    3493 100.00  2426.6  2535.7  0.12  0.11     183  2420.9  2544.1  0.18  0.16
 0.052    4080 100.00  2509.8  2484.4  0.12  0.11     225  2442.7  2489.3  0.20  0.18
 0.067    4641 100.00  2140.9  1979.6  0.14  0.13     235  2226.1  2031.1  0.19  0.17
 0.082    5093  99.98  1701.8  1504.9  0.17  0.15     284  1647.9  1467.2  0.23  0.21
 0.097    5543 100.00  1282.2  1151.5  0.19  0.17     273  1296.6  1171.1  0.26  0.23
 0.112    5885 100.00   945.4   912.6  0.20  0.17     346   973.2   937.6  0.29  0.26
 0.127    6277  99.98   674.6   738.9  0.26  0.23     331   682.3   775.1  0.34  0.30
 0.142    6661 100.00   457.6   613.8  0.48  0.46     342   438.0   599.8  0.53  0.51
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   11. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0079   1328   0.852    284   0.744   1612   0.833  0.967  0.9101  0.9348  0.7457  0.8888
  0.0227   2453   0.891    281   0.809   2734   0.883  0.905  0.9499  0.9633  0.8895  0.9506
  0.0376   3203   0.913    290   0.882   3493   0.911  0.937  0.9668  0.9757  0.9397  0.9678
  0.0525   3795   0.895    285   0.822   4080   0.890  0.982  0.9547  0.9688  0.9138  0.9641
  0.0673   4355   0.898    286   0.821   4641   0.893  1.044  0.9592  0.9687  0.9231  0.9616
  0.0822   4799   0.880    294   0.784   5093   0.875  1.081  0.9350  0.9580  0.8642  0.9516
  0.0971   5252   0.823    291   0.712   5543   0.817  1.040  0.9094  0.9355  0.8328  0.9303
  0.1119   5592   0.769    293   0.656   5885   0.764  0.956  0.8828  0.9096  0.8021  0.9128
  0.1268   5986   0.737    291   0.574   6277   0.730  0.818  0.8590  0.8773  0.7971  0.8808
  0.1416   6386   0.608    284   0.511   6670   0.604  0.542  0.7219  0.7792  0.6347  0.7688
 $$
Resolution limits                    =     47.354     2.590
Number of used reflections           =      46028
Percentage observed                  =    99.9546
Percentage of free reflections       =     5.0480
Overall R factor                     =     0.1760
Free R factor                        =     0.2410
Average Fourier shell correlation    =     0.9151
AverageFree Fourier shell correlation=     0.8914
Overall weighted R factor            =     0.1476
Free weighted R factor               =     0.2034
Overall weighted R2 factor           =     0.1648
Free weighted R2 factor              =     0.2137
Average correlation coefficient      =     0.9090
Overall correlation coefficient      =     0.9581
Free correlation coefficient         =     0.9212
Cruickshanks DPI for coordinate error=     0.5061
DPI based on free R factor           =     0.2887
Overall figure of merit              =     0.7995
ML based su of positional parameters =     0.2192
ML based su of thermal parameters    =    10.9246
-----------------------------------------------------------------------------
  Time in seconds: CPU =       204.62
             Elapsed =         256.00

    ****           Things for loggraph, R factor and others vs cycle            ****


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1787   0.2370   0.773      327824.   17865.2   0.0132  1.113   1.587  0.928   0.072
       1   0.1773   0.2373   0.796      325954.   17831.2   0.0089  0.633   1.564  0.883   0.066
       2   0.1760   0.2384   0.801      325489.   17828.9   0.0082  0.584   1.577  0.892   0.063
       3   0.1758   0.2391   0.801      325374.   17830.1   0.0079  0.556   1.586  0.896   0.063
       4   0.1758   0.2396   0.801      325329.   17833.1   0.0077  0.546   1.593  0.899   0.063
       5   0.1758   0.2401   0.800      325299.   17834.2   0.0077  0.539   1.599  0.902   0.062
       6   0.1758   0.2402   0.800      325268.   17833.5   0.0078  0.556   1.602  0.903   0.062
       7   0.1760   0.2407   0.800      325312.   17836.8   0.0077  0.539   1.604  0.904   0.062
       8   0.1758   0.2407   0.800      325294.   17837.4   0.0076  0.535   1.606  0.904   0.062
       9   0.1760   0.2410   0.800      325299.   17838.5   0.0076  0.533   1.611  0.906   0.062
      10   0.1760   0.2410   0.800      325299.   17838.9   0.0076  0.534   1.612  0.906   0.062
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1787   0.1760
             R free    0.2370   0.2410
     Rms BondLength    0.0132   0.0076
      Rms BondAngle    1.5869   1.6118
     Rms ChirVolume    0.0717   0.0623
 $$

 Refmac:  End of Refmac_5.8.0258   
Times: User:     281.6s System:    1.0s Elapsed:     4:44