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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: 12:08:44 


 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 2.40
  Data line--- bins 10
  Data line--- ncyc 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_R00_2-50A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - BO_R00_2-40A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - BO_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - BO_R00_2-40A.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       0.0174
  Refinement of individual isotropic Bfactors
  Refinement resln        :    47.3545  2.4000
  Estimated number of reflections :      81495
  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  2.4000

  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_R00_2-50A.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 =      3.21
            ch:AAA  res: 465  HIS              --> 466  ASP
  INFO:     link is found (not be used) dist=   2.540 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=   2.902 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=   1.821 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=   2.036 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=   1.983 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=   1.923 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=   3.097 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=   2.523 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 =     1.409 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=   2.103 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=   1.772 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=   1.969 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=   2.890 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=   2.684 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=   2.039 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=   2.186 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=   2.201 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=   2.143 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 =     1.428 ideal_dist=     1.439
            ch:AAA  res: 472  ASN              at:ND2 .->AeA  res: 701  NAG              at:C1  .
  WARNING : link:NAG-ASN  is found dist =     1.442 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=   3.090 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 =     1.425 ideal_dist=     1.439
            ch:AeA  res: 701  NAG              at:O4  .->AfA  res: 702  NAG              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.433 ideal_dist=     1.439
            ch:AfA  res: 702  NAG              at:O4  .->AgA  res: 703  BMA              at:C1  .
  WARNING : link:ALPHA1-3 is found dist =     1.450 ideal_dist=     1.439
            ch:AgA  res: 703  BMA              at:O3  .->AhA  res: 704  MAN              at:C1  .
  WARNING : link:ALPHA1-6 is found dist =     1.460 ideal_dist=     1.439
            ch:AgA  res: 703  BMA              at:O6  .->AiA  res: 705  MAN              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.423 ideal_dist=     1.439
            ch:AjA  res: 711  NAG              at:O4  .->AkA  res: 712  NAG              at:C1  .
  WARNING : link:NAG-NA   is found dist =     2.350 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=   1.861 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=   2.129 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=   1.928 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=   2.430 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=   3.139 ideal_dist=   2.434
            ch:BBB  res: 284  SER              at:OG  .->ch:BsB  res:1002  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.586 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=   2.703 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 =     1.401 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=   2.074 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=   1.862 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=   2.046 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=   1.959 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=   2.129 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=   2.347 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=   2.088 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 =     1.435 ideal_dist=     1.439
            ch:BBB  res: 472  ASN              at:ND2 .->BeB  res: 701  NAG              at:C1  .
  WARNING : link:NAG-ASN  is found dist =     1.433 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=   3.024 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=   2.976 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 =     1.424 ideal_dist=     1.439
            ch:BeB  res: 701  NAG              at:O4  .->BfB  res: 702  NAG              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.444 ideal_dist=     1.439
            ch:BfB  res: 702  NAG              at:O4  .->BgB  res: 703  BMA              at:C1  .
  WARNING : link:ALPHA1-3 is found dist =     1.453 ideal_dist=     1.439
            ch:BgB  res: 703  BMA              at:O3  .->BhB  res: 704  MAN              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.455 ideal_dist=     1.439
            ch:BiB  res: 711  NAG              at:O4  .->BjB  res: 712  NAG              at:C1  .
  WARNING : link:NAG-NA   is found dist =     2.326 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       3052
Number of   all  reflections      60803
--------------------------------------------------------------------------------
 Number of reflections in file      72569
 Number of reflections read          60803

   Current auto weighting coefficient =    8.4993744    

 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.=  57.39 id.= 109.47 dev= 52.077 sig.=  3.000
A    702 NAG H1    - A    702 NAG C2    mod.= 139.15 id.= 108.34 dev=-30.812 sig.=  3.000
A    702 NAG O4    - A    703 BMA H1    mod.=  55.83 id.= 109.47 dev= 53.637 sig.=  3.000
A    703 BMA H1    - A    703 BMA C2    mod.= 146.29 id.= 108.34 dev=-37.948 sig.=  3.000
A    703 BMA O3    - A    704 MAN H1    mod.=  53.22 id.= 109.47 dev= 56.248 sig.=  3.000
A    704 MAN H1    - A    704 MAN C2    mod.= 139.58 id.= 108.34 dev=-31.239 sig.=  3.000
A    711 NAG O4    - A    712 NAG H1    mod.=  56.60 id.= 109.47 dev= 52.867 sig.=  3.000
A    712 NAG H1    - A    712 NAG C2    mod.= 138.34 id.= 108.34 dev=-30.001 sig.=  3.000
A    712 NAG O4    - A    713 BMA H1    mod.=  49.49 id.= 109.47 dev= 59.977 sig.=  3.000
A    713 BMA H1    - A    713 BMA C2    mod.= 142.07 id.= 108.34 dev=-33.732 sig.=  3.000
B    701 NAG O4    - B    702 NAG H1    mod.=  57.12 id.= 109.47 dev= 52.347 sig.=  3.000
B    702 NAG H1    - B    702 NAG C2    mod.= 141.78 id.= 108.34 dev=-33.444 sig.=  3.000
B    702 NAG O4    - B    703 BMA H1    mod.=  50.62 id.= 109.47 dev= 58.849 sig.=  3.000
B    703 BMA H1    - B    703 BMA C2    mod.= 141.81 id.= 108.34 dev=-33.472 sig.=  3.000
B    703 BMA O3    - B    704 MAN H1    mod.=  52.44 id.= 109.47 dev= 57.030 sig.=  3.000
B    704 MAN H1    - B    704 MAN C2    mod.= 139.82 id.= 108.34 dev=-31.482 sig.=  3.000
B    711 NAG O4    - B    712 NAG H1    mod.=  51.32 id.= 109.47 dev= 58.153 sig.=  3.000
B    712 NAG H1    - B    712 NAG C2    mod.= 138.35 id.= 108.34 dev=-30.007 sig.=  3.000

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  336  384
 Maximuum H,K,L                 :    57   86   95
 Minimum acceptable grid spacing:   144  218  243
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  336  384
 Maximuum H,K,L                 :    57   86   95
 Minimum acceptable grid spacing:   144  218  243
 Weight matrix   4.80000004E-02
 Actual weight    15.137594      is applied to the X-ray term
Norm of X_ray positional gradient                21.0
Norm of Geom. positional gradient                78.5
Norm of X_ray B-factor gradient                  28.7
Norm of Geom. B-factor gradient                  23.0
Product of X_ray and Geom posit. gradients     -0.214E+08
 Cosine of angle between them                      -0.248
Product of X_ray and Geom B-fact gradients     -0.107E+08
 Cosine of angle between them                      -0.926


Residuals: XRAY=     0.5967E+07 GEOM=     0.5538E+05 TOTAL=     0.6023E+07
 function value    6022584.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.035     0.017
Bond angles  : refined atoms                  12693     1.654     1.703
Bond angles  : others                         18394     2.754     1.594
Torsion angles, period  1. refined             1092     7.982     5.000
Torsion angles, period  2. refined              517    31.968    21.915
Torsion angles, period  3. refined             1292    14.869    15.000
Torsion angles, period  4. refined               63    19.657    15.000
Chiral centres: refined atoms                  1196     0.064     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.009     0.020
VDW repulsions: refined_atoms                  1729     0.202     0.200
VDW repulsions.others                          7743     0.216     0.200
VDW; torsion: refined_atoms                    4222     0.169     0.200
VDW; torsion.others                            3716     0.091     0.200
HBOND: refined_atoms                            479     0.151     0.200
HBOND.others                                      3     0.102     0.200
Metal-ion: refined_atoms                         11     0.141     0.200
VDW repulsions: symmetry: refined_atoms          18     0.203     0.200
VDW repulsions: symmetry: others                 47     0.178     0.200
HBOND: symmetry: refined_atoms                    7     0.136     0.200
M. chain bond B values: refined atoms          4328     3.307     4.861
M. chain bond B values: others                 4327     3.305     4.859
M. chain angle B values: refined atoms         5426     4.799     7.283
M. chain angle B values: others                5427     4.799     7.285
S. chain bond B values: refined atoms          4898     4.124     5.313
S. chain bond B values: others                 4899     4.123     5.313
S. chain angle B values: refined atoms         7263     5.776     7.904
S. chain angle B values: others                7264     5.775     7.904
Long range B values: refined atoms             9955     7.221    56.900
Long range B values: others                    9874     7.218    56.855
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0058, B  =    2.1785
Partial structure    1: scale =     0.3866, B  =   45.0977
Overall anisotropic scale factors
   B11 =  -1.14 B22 =  -1.30 B33 =   2.45 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.009    2010  99.67  2749.0  2741.9  0.20  0.19      97  2830.5  2774.4  0.24  0.22
 0.026    3421 100.00  2092.6  2279.7  0.16  0.15     186  2106.7  2264.4  0.23  0.20
 0.044    4361 100.00  2402.7  2475.1  0.12  0.11     229  2418.2  2543.8  0.18  0.17
 0.061    5130 100.00  2229.0  2078.2  0.14  0.12     277  2269.8  2120.7  0.18  0.17
 0.078    5779  99.98  1712.1  1486.0  0.18  0.16     318  1606.3  1387.1  0.25  0.23
 0.096    6442 100.00  1261.6  1070.4  0.21  0.19     318  1288.0  1105.4  0.26  0.24
 0.113    6882 100.00   876.9   796.7  0.21  0.19     394   908.1   825.3  0.30  0.28
 0.130    7453  99.99   598.3   621.0  0.24  0.22     386   598.1   645.5  0.33  0.30
 0.148    7895 100.00   367.6   488.2  0.50  0.50     419   356.1   477.4  0.55  0.54
 0.165    8188  97.95   276.8   398.3  0.65  0.65     413   279.5   412.0  0.67  0.67
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0091   1681   0.848    329   0.737   2010   0.830  0.915  0.9097  0.9336  0.7585  0.8917
  0.0264   3091   0.875    330   0.794   3421   0.868  0.882  0.9490  0.9614  0.9062  0.9564
  0.0437   4028   0.899    333   0.874   4361   0.897  0.945  0.9629  0.9717  0.9353  0.9671
  0.0611   4798   0.886    332   0.807   5130   0.881  1.031  0.9540  0.9654  0.9109  0.9610
  0.0784   5441   0.864    338   0.780   5779   0.860  1.098  0.9276  0.9544  0.8684  0.9521
  0.0957   6095   0.810    347   0.705   6442   0.805  1.096  0.9093  0.9325  0.8379  0.9358
  0.1130   6544   0.760    338   0.647   6882   0.754  1.006  0.8794  0.9060  0.7957  0.9117
  0.1303   7114   0.718    339   0.582   7453   0.711  0.837  0.8469  0.8677  0.7903  0.8756
  0.1476   7552   0.492    343   0.387   7895   0.488  0.462  0.5869  0.6473  0.5370  0.6896
  0.1650   7925   0.161    278   0.132   8203   0.160  0.119  0.3119  0.3057  0.5323  0.4528
 $$
Resolution limits                    =     47.354     2.400
Number of used reflections           =      57576
Percentage observed                  =    99.6679
Percentage of free reflections       =     5.0120
Overall R factor                     =     0.2016
Free R factor                        =     0.2615
Average Fourier shell correlation    =     0.8024
AverageFree Fourier shell correlation=     0.7841
Overall weighted R factor            =     0.1664
Free weighted R factor               =     0.2179
Overall weighted R2 factor           =     0.1758
Free weighted R2 factor              =     0.2231
Average correlation coefficient      =     0.8286
Overall correlation coefficient      =     0.9579
Free correlation coefficient         =     0.9259
Cruickshanks DPI for coordinate error=     0.3438
DPI based on free R factor           =     0.2597
Overall figure of merit              =     0.6752
ML based su of positional parameters =     0.2557
ML based su of thermal parameters    =    12.5831
-----------------------------------------------------------------------------
 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    394197.84       55376.816       6022584.0      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   4.80000004E-02
 Actual weight    13.354781      is applied to the X-ray term


 function value    5275193.5    

-------------------------------------------------------------------------------
             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 =     0.0058, B  =   -0.1074
Partial structure    1: scale =     0.3864, B  =   44.3637
Overall anisotropic scale factors
   B11 =  -1.13 B22 =  -1.28 B33 =   2.41 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2011
Free R factor                        =     0.2618
Average Fourier shell correlation    =     0.8042
AverageFree Fourier shell correlation=     0.7862
Average correlation coefficient      =     0.8312
Overall figure of merit              =     0.6848
-----------------------------------------------------------------------------
 Trying gamma equal   4.19999994E-02
 Gamma decreased to   3.24545428E-02
 fvalues    392825.41       29095.756       5275193.5       6022584.0    


     CGMAT cycle number =      3

 Weight matrix   4.79999967E-02
 Actual weight    13.349124      is applied to the X-ray term


 function value    5270841.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.005     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0058, B  =    0.1657
Partial structure    1: scale =     0.3865, B  =   44.2819
Overall anisotropic scale factors
   B11 =  -1.12 B22 =  -1.27 B33 =   2.39 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2003
Free R factor                        =     0.2621
Average Fourier shell correlation    =     0.8011
AverageFree Fourier shell correlation=     0.7831
Average correlation coefficient      =     0.8318
Overall figure of merit              =     0.6838
-----------------------------------------------------------------------------
 Trying gamma equal   3.24545428E-02
 Gamma decreased to   2.37768572E-02
 fvalues    392752.31       27942.098       5270841.5       5275193.5    


     CGMAT cycle number =      4

 Weight matrix   4.80000004E-02
 Actual weight    13.237607      is applied to the X-ray term


 function value    5226218.5    

-------------------------------------------------------------------------------
             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 =     0.0058, B  =    0.1705
Partial structure    1: scale =     0.3865, B  =   44.0143
Overall anisotropic scale factors
   B11 =  -1.12 B22 =  -1.26 B33 =   2.37 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2003
Free R factor                        =     0.2621
Average Fourier shell correlation    =     0.8092
AverageFree Fourier shell correlation=     0.7911
Average correlation coefficient      =     0.8322
Overall figure of merit              =     0.6892
-----------------------------------------------------------------------------
 Trying gamma equal   2.37768572E-02
 Gamma decreased to   1.58880539E-02
 fvalues    392701.03       27796.447       5226218.5       5270841.5    


     CGMAT cycle number =      5

 Weight matrix   4.80000004E-02
 Actual weight    13.319483      is applied to the X-ray term


 function value    5258594.0    

-------------------------------------------------------------------------------
             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 =     0.0058, B  =    0.2013
Partial structure    1: scale =     0.3864, B  =   43.8777
Overall anisotropic scale factors
   B11 =  -1.11 B22 =  -1.25 B33 =   2.37 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2002
Free R factor                        =     0.2620
Average Fourier shell correlation    =     0.8042
AverageFree Fourier shell correlation=     0.7860
Average correlation coefficient      =     0.8328
Overall figure of merit              =     0.6857
-----------------------------------------------------------------------------
 Trying gamma equal   1.58880539E-02
 Gamma decreased to   8.71641375E-03


 fvalues    392663.41       27738.047       5258730.5       5226218.5    

 fvalues    392663.41       27738.047       5257717.5       5257811.5    
 fvalues    392663.41       27738.047       5257717.5       5257811.5    


     CGMAT cycle number =      6

 Weight matrix   4.80000041E-02
 Actual weight    13.323286      is applied to the X-ray term


 function value    5260225.5    

-------------------------------------------------------------------------------
             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 =     0.0058, B  =    0.2027
Partial structure    1: scale =     0.3865, B  =   43.8190
Overall anisotropic scale factors
   B11 =  -1.11 B22 =  -1.25 B33 =   2.36 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2002
Free R factor                        =     0.2620
Average Fourier shell correlation    =     0.8049
AverageFree Fourier shell correlation=     0.7867
Average correlation coefficient      =     0.8328
Overall figure of merit              =     0.6861
-----------------------------------------------------------------------------
 Trying gamma equal   8.71641375E-03
 Not converging with gamma equal   8.71641375E-03
 Trying gamma equal   4.29446921E-02
 Gamma decreased to   3.60990353E-02


 fvalues    392677.34       27766.258       5259309.0       5257811.5    
 fvalues    392677.34       27766.258       5259309.0       5259519.0    


     CGMAT cycle number =      7

 Weight matrix   4.80000041E-02
 Actual weight    13.194169      is applied to the X-ray term


 function value    5208817.0    

-------------------------------------------------------------------------------
             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 =     0.0058, B  =    0.2013
Partial structure    1: scale =     0.3864, B  =   43.7470
Overall anisotropic scale factors
   B11 =  -1.11 B22 =  -1.24 B33 =   2.36 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2002
Free R factor                        =     0.2622
Average Fourier shell correlation    =     0.8120
AverageFree Fourier shell correlation=     0.7938
Average correlation coefficient      =     0.8329
Overall figure of merit              =     0.6911
-----------------------------------------------------------------------------
 Trying gamma equal   3.60990353E-02
 Gamma decreased to   2.98757106E-02
 fvalues    392675.44       27790.988       5208817.0       5259519.0    


     CGMAT cycle number =      8

 Weight matrix   4.80000004E-02
 Actual weight    13.315427      is applied to the X-ray term


 function value    5257025.5    

-------------------------------------------------------------------------------
             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 =     0.0058, B  =    0.1998
Partial structure    1: scale =     0.3864, B  =   43.6604
Overall anisotropic scale factors
   B11 =  -1.11 B22 =  -1.24 B33 =   2.35 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2002
Free R factor                        =     0.2621
Average Fourier shell correlation    =     0.8061
AverageFree Fourier shell correlation=     0.7878
Average correlation coefficient      =     0.8332
Overall figure of merit              =     0.6869
-----------------------------------------------------------------------------
 Trying gamma equal   2.98757106E-02
 Gamma decreased to   2.42181439E-02


 fvalues    392761.41       27730.633       5257983.0       5208817.0    

 fvalues    392761.41       27730.633       5257759.5       5257516.5    
 fvalues    392761.41       27730.633       5257759.5       5257516.5    


     CGMAT cycle number =      9

 Weight matrix   4.80000004E-02
 Actual weight    13.387868      is applied to the X-ray term


 function value    5286092.0    

-------------------------------------------------------------------------------
             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 =     0.0058, B  =    0.1875
Partial structure    1: scale =     0.3863, B  =   43.6421
Overall anisotropic scale factors
   B11 =  -1.11 B22 =  -1.24 B33 =   2.35 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2001
Free R factor                        =     0.2621
Average Fourier shell correlation    =     0.8010
AverageFree Fourier shell correlation=     0.7827
Average correlation coefficient      =     0.8333
Overall figure of merit              =     0.6834
-----------------------------------------------------------------------------
 Trying gamma equal   2.42181439E-02
 Gamma decreased to   1.90749019E-02


 fvalues    392767.25       27743.379       5284565.0       5257516.5    
 fvalues    392767.25       27743.379       5284565.0       5286059.5    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  336  384
 Maximuum H,K,L                 :    57   86   95
 Minimum acceptable grid spacing:   144  218  243
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  336  384
 Maximuum H,K,L                 :    57   86   95
 Minimum acceptable grid spacing:   144  218  243
 Weight matrix   4.79999967E-02
 Actual weight    13.404075      is applied to the X-ray term
Norm of X_ray positional gradient                19.7
Norm of Geom. positional gradient                19.5
Norm of X_ray B-factor gradient                  26.1
Norm of Geom. B-factor gradient                  25.2
Product of X_ray and Geom posit. gradients     -0.200E+08
 Cosine of angle between them                      -0.996
Product of X_ray and Geom B-fact gradients     -0.114E+08
 Cosine of angle between them                      -0.994


Residuals: XRAY=     0.5265E+07 GEOM=     0.2778E+05 TOTAL=     0.5293E+07
 function value    5292698.0    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                  12693     1.702     1.703
Bond angles  : others                         18394     1.238     1.594
Torsion angles, period  1. refined             1092     8.040     5.000
Torsion angles, period  2. refined              517    32.064    21.915
Torsion angles, period  3. refined             1292    14.887    15.000
Torsion angles, period  4. refined               63    19.797    15.000
Chiral centres: refined atoms                  1196     0.066     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.001     0.020
VDW repulsions: refined_atoms                  1742     0.202     0.200
VDW repulsions.others                          7832     0.186     0.200
VDW; torsion: refined_atoms                    4219     0.169     0.200
VDW; torsion.others                            3899     0.078     0.200
HBOND: refined_atoms                            484     0.150     0.200
HBOND.others                                      1     0.062     0.200
Metal-ion: refined_atoms                         10     0.146     0.200
VDW repulsions: symmetry: refined_atoms          19     0.202     0.200
VDW repulsions: symmetry: others                 44     0.172     0.200
HBOND: symmetry: refined_atoms                    7     0.131     0.200
M. chain bond B values: refined atoms          4328     3.617     5.049
M. chain bond B values: others                 4327     3.614     5.048
M. chain angle B values: refined atoms         5426     5.152     7.566
M. chain angle B values: others                5427     5.152     7.568
S. chain bond B values: refined atoms          4898     4.559     5.512
S. chain bond B values: others                 4899     4.560     5.512
S. chain angle B values: refined atoms         7263     6.272     8.198
S. chain angle B values: others                7264     6.271     8.198
Long range B values: refined atoms             9971     7.570    59.110
Long range B values: others                    9890     7.570    59.058
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0058, B  =    0.1821
Partial structure    1: scale =     0.3862, B  =   43.6170
Overall anisotropic scale factors
   B11 =  -1.11 B22 =  -1.24 B33 =   2.35 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.009    2010  99.67  2755.5  2745.6  0.20  0.19      97  2837.1  2786.3  0.24  0.22
 0.026    3421 100.00  2097.5  2281.4  0.16  0.15     186  2111.7  2268.5  0.23  0.21
 0.044    4361 100.00  2408.4  2484.4  0.12  0.11     229  2423.9  2552.6  0.18  0.17
 0.061    5130 100.00  2234.3  2085.2  0.13  0.12     277  2275.2  2127.1  0.18  0.17
 0.078    5779  99.98  1716.2  1490.4  0.18  0.16     318  1610.1  1387.7  0.25  0.23
 0.096    6442 100.00  1264.6  1073.2  0.21  0.19     318  1291.1  1106.3  0.26  0.24
 0.113    6882 100.00   878.9   798.3  0.21  0.19     394   910.3   828.2  0.30  0.28
 0.130    7453  99.99   599.7   622.3  0.24  0.22     386   599.5   646.2  0.33  0.30
 0.148    7895 100.00   368.5   488.7  0.50  0.50     419   356.9   479.8  0.55  0.54
 0.165    8188  97.95   277.4   399.6  0.65  0.65     413   280.2   415.1  0.68  0.67
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0091   1681   0.858    329   0.746   2010   0.839  0.919  0.9112  0.9357  0.7560  0.8926
  0.0264   3091   0.890    330   0.809   3421   0.882  0.883  0.9526  0.9657  0.9060  0.9565
  0.0437   4028   0.909    333   0.883   4361   0.907  0.945  0.9652  0.9743  0.9351  0.9679
  0.0611   4798   0.894    332   0.813   5130   0.889  1.031  0.9561  0.9680  0.9108  0.9621
  0.0784   5441   0.880    338   0.796   5779   0.875  1.098  0.9331  0.9596  0.8688  0.9531
  0.0957   6095   0.823    347   0.715   6442   0.817  1.096  0.9142  0.9372  0.8363  0.9355
  0.1130   6544   0.762    338   0.647   6882   0.757  1.006  0.8811  0.9080  0.7953  0.9139
  0.1303   7114   0.749    339   0.615   7453   0.743  0.852  0.8575  0.8806  0.7881  0.8800
  0.1476   7552   0.519    343   0.405   7895   0.514  0.471  0.6242  0.6790  0.5404  0.6998
  0.1650   7925   0.123    278   0.101   8203   0.122  0.098  0.2393  0.2391  0.5315  0.4676
 $$
Resolution limits                    =     47.354     2.400
Number of used reflections           =      57576
Percentage observed                  =    99.6679
Percentage of free reflections       =     5.0120
Overall R factor                     =     0.2001
Free R factor                        =     0.2622
Average Fourier shell correlation    =     0.8009
AverageFree Fourier shell correlation=     0.7826
Overall weighted R factor            =     0.1652
Free weighted R factor               =     0.2187
Overall weighted R2 factor           =     0.1747
Free weighted R2 factor              =     0.2239
Average correlation coefficient      =     0.8332
Overall correlation coefficient      =     0.9585
Free correlation coefficient         =     0.9254
Cruickshanks DPI for coordinate error=     0.3413
DPI based on free R factor           =     0.2605
Overall figure of merit              =     0.6833
ML based su of positional parameters =     0.2404
ML based su of thermal parameters    =    11.8588
-----------------------------------------------------------------------------
 Trying gamma equal   1.90749019E-02
 Gamma decreased to   1.43992268E-02


 fvalues    392785.91       27775.793       5291342.0       5286059.5    
 fvalues    392785.91       27775.793       5291342.0       5292707.5    

 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_2-40A.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     1.704     1.703
Bond angles  : others                         18394     1.238     1.594
Torsion angles, period  1. refined             1092     8.043     5.000
Torsion angles, period  2. refined              517    32.066    21.915
Torsion angles, period  3. refined             1292    14.888    15.000
Torsion angles, period  4. refined               63    19.801    15.000
Chiral centres: refined atoms                  1196     0.066     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.001     0.020
VDW repulsions: refined_atoms                  1744     0.202     0.200
VDW repulsions.others                          7851     0.186     0.200
VDW; torsion: refined_atoms                    4217     0.169     0.200
VDW; torsion.others                            3915     0.078     0.200
HBOND: refined_atoms                            485     0.150     0.200
HBOND.others                                      1     0.062     0.200
Metal-ion: refined_atoms                         10     0.146     0.200
VDW repulsions: symmetry: refined_atoms          19     0.202     0.200
VDW repulsions: symmetry: others                 45     0.169     0.200
HBOND: symmetry: refined_atoms                    7     0.131     0.200
M. chain bond B values: refined atoms          4328     3.622     5.049
M. chain bond B values: others                 4327     3.619     5.048
M. chain angle B values: refined atoms         5426     5.158     7.566
M. chain angle B values: others                5427     5.158     7.568
S. chain bond B values: refined atoms          4898     4.566     5.512
S. chain bond B values: others                 4899     4.566     5.512
S. chain angle B values: refined atoms         7263     6.280     8.198
S. chain angle B values: others                7264     6.279     8.198
Long range B values: refined atoms             9971     7.561    59.096
Long range B values: others                    9890     7.560    59.044
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0058, B  =    0.1674
Partial structure    1: scale =     0.3863, B  =   43.6279
Overall anisotropic scale factors
   B11 =  -1.11 B22 =  -1.24 B33 =   2.35 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.009    2010  99.67  2755.2  2745.7  0.20  0.19      97  2836.8  2785.5  0.24  0.22
 0.026    3421 100.00  2097.3  2281.5  0.16  0.15     186  2111.5  2268.6  0.23  0.21
 0.044    4361 100.00  2408.2  2484.8  0.12  0.11     229  2423.6  2552.7  0.18  0.17
 0.061    5130 100.00  2234.0  2085.5  0.13  0.12     277  2275.0  2127.3  0.18  0.17
 0.078    5779  99.98  1716.0  1490.8  0.18  0.16     318  1609.9  1387.8  0.25  0.23
 0.096    6442 100.00  1264.4  1073.5  0.20  0.19     318  1290.9  1106.3  0.26  0.24
 0.113    6882 100.00   878.9   798.5  0.21  0.19     394   910.2   828.6  0.30  0.28
 0.130    7453  99.99   599.7   622.6  0.24  0.22     386   599.5   646.6  0.33  0.30
 0.148    7895 100.00   368.5   489.0  0.50  0.50     419   356.9   480.1  0.55  0.54
 0.165    8188  97.95   277.4   399.8  0.65  0.65     413   280.1   415.4  0.68  0.67
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0091   1681   0.858    329   0.746   2010   0.840  0.919  0.9112  0.9357  0.7560  0.8927
  0.0264   3091   0.889    330   0.809   3421   0.882  0.883  0.9526  0.9657  0.9061  0.9565
  0.0437   4028   0.909    333   0.883   4361   0.907  0.945  0.9653  0.9744  0.9352  0.9680
  0.0611   4798   0.894    332   0.813   5130   0.889  1.031  0.9561  0.9680  0.9108  0.9621
  0.0784   5441   0.880    338   0.795   5779   0.875  1.098  0.9331  0.9595  0.8686  0.9531
  0.0957   6095   0.823    347   0.715   6442   0.817  1.096  0.9143  0.9373  0.8365  0.9355
  0.1130   6544   0.762    338   0.647   6882   0.757  1.006  0.8810  0.9080  0.7949  0.9139
  0.1303   7114   0.749    339   0.615   7453   0.743  0.852  0.8575  0.8806  0.7882  0.8801
  0.1476   7552   0.537    343   0.420   7895   0.532  0.481  0.6341  0.6884  0.5397  0.6996
  0.1650   7925   0.161    278   0.133   8203   0.160  0.118  0.3134  0.3096  0.5311  0.4671
 $$
Resolution limits                    =     47.354     2.400
Number of used reflections           =      57576
Percentage observed                  =    99.6679
Percentage of free reflections       =     5.0120
Overall R factor                     =     0.2001
Free R factor                        =     0.2624
Average Fourier shell correlation    =     0.8123
AverageFree Fourier shell correlation=     0.7941
Overall weighted R factor            =     0.1651
Free weighted R factor               =     0.2188
Overall weighted R2 factor           =     0.1747
Free weighted R2 factor              =     0.2239
Average correlation coefficient      =     0.8331
Overall correlation coefficient      =     0.9585
Free correlation coefficient         =     0.9254
Cruickshanks DPI for coordinate error=     0.3413
DPI based on free R factor           =     0.2606
Overall figure of merit              =     0.6913
ML based su of positional parameters =     0.2404
ML based su of thermal parameters    =    11.8588
-----------------------------------------------------------------------------
  Time in seconds: CPU =       209.17
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2016   0.2615   0.675      394198.   21301.4   0.0080  0.556   1.654  0.925   0.064
       1   0.2011   0.2618   0.685      392825.   21290.0   0.0087  0.598   1.686  0.937   0.067
       2   0.2003   0.2621   0.684      392752.   21290.1   0.0085  0.589   1.688  0.943   0.065
       3   0.2003   0.2621   0.689      392701.   21288.4   0.0085  0.590   1.693  0.945   0.066
       4   0.2002   0.2620   0.686      392722.   21288.8   0.0084  0.587   1.695  0.946   0.066
       5   0.2002   0.2620   0.686      392730.   21289.4   0.0085  0.588   1.698  0.947   0.066
       6   0.2002   0.2622   0.691      392675.   21287.7   0.0085  0.589   1.700  0.948   0.066
       7   0.2002   0.2621   0.687      392725.   21289.7   0.0084  0.586   1.700  0.947   0.066
       8   0.2001   0.2621   0.683      392770.   21292.1   0.0084  0.587   1.700  0.948   0.066
       9   0.2001   0.2622   0.683      392785.   21293.1   0.0085  0.588   1.702  0.948   0.066
      10   0.2001   0.2624   0.691      392660.   21288.2   0.0085  0.589   1.704  0.949   0.066
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2016   0.2001
             R free    0.2615   0.2624
     Rms BondLength    0.0080   0.0085
      Rms BondAngle    1.6543   1.7038
     Rms ChirVolume    0.0639   0.0662
 $$

 Refmac:  End of Refmac_5.8.0258   
Times: User:     285.8s System:    1.0s Elapsed:     4:47