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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: 11:59:14 


 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 2.50
  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_2-59A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - BO_R00_2-50A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - BO_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - BO_R00_2-50A.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       0.0160
  Refinement of individual isotropic Bfactors
  Refinement resln        :    47.3545  2.5000
  Estimated number of reflections :      70515
  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  2.5000

  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_2-59A.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 =      3.39
            ch:AAA  res: 465  HIS              --> 466  ASP
  INFO:     link is found (not be used) dist=   2.556 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=   2.940 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=   1.831 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=   1.997 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=   1.927 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=   3.127 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=   2.510 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 =     1.410 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=   2.110 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=   1.786 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=   1.976 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=   2.867 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=   2.680 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=   2.183 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=   2.193 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=   2.144 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 =     1.430 ideal_dist=     1.439
            ch:AAA  res: 472  ASN              at:ND2 .->AeA  res: 701  NAG              at:C1  .
  WARNING : link:NAG-ASN  is found dist =     1.444 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=   3.089 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 =     1.426 ideal_dist=     1.439
            ch:AeA  res: 701  NAG              at:O4  .->AfA  res: 702  NAG              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.435 ideal_dist=     1.439
            ch:AfA  res: 702  NAG              at:O4  .->AgA  res: 703  BMA              at:C1  .
  WARNING : link:ALPHA1-3 is found dist =     1.452 ideal_dist=     1.439
            ch:AgA  res: 703  BMA              at:O3  .->AhA  res: 704  MAN              at:C1  .
  WARNING : link:ALPHA1-6 is found dist =     1.461 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 =     2.346 ideal_dist=     2.310
            ch:AjA  res: 711  NAG              at:O6  .->AtA  res:1001  NA               at:NA  .
  WARNING : link:BETA1-4  is found dist =     1.437 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=   1.851 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=   2.160 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=   2.125 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=   1.940 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=   2.436 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=   3.158 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=   2.574 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=   2.739 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 =     1.399 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=   2.064 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=   1.878 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=   2.049 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=   1.956 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=   2.352 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=   2.085 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=   3.014 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=   2.996 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 =     1.423 ideal_dist=     1.439
            ch:BeB  res: 701  NAG              at:O4  .->BfB  res: 702  NAG              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.443 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 =     1.453 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       2715
Number of   all  reflections      53857
--------------------------------------------------------------------------------
 Number of reflections in file      72569
 Number of reflections read          53857

   Current auto weighting coefficient =    8.7493467    

 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.=  56.80 id.= 109.47 dev= 52.673 sig.=  3.000
A    702 NAG H1    - A    702 NAG C2    mod.= 139.34 id.= 108.34 dev=-30.996 sig.=  3.000
A    702 NAG O4    - A    703 BMA H1    mod.=  55.80 id.= 109.47 dev= 53.666 sig.=  3.000
A    703 BMA H1    - A    703 BMA C2    mod.= 145.88 id.= 108.34 dev=-37.541 sig.=  3.000
A    703 BMA O3    - A    704 MAN H1    mod.=  52.78 id.= 109.47 dev= 56.691 sig.=  3.000
A    704 MAN H1    - A    704 MAN C2    mod.= 139.75 id.= 108.34 dev=-31.408 sig.=  3.000
A    711 NAG O4    - A    712 NAG H1    mod.=  56.68 id.= 109.47 dev= 52.790 sig.=  3.000
A    712 NAG O4    - A    713 BMA H1    mod.=  50.32 id.= 109.47 dev= 59.154 sig.=  3.000
A    713 BMA H1    - A    713 BMA C2    mod.= 141.51 id.= 108.34 dev=-33.166 sig.=  3.000
B    701 NAG O4    - B    702 NAG H1    mod.=  56.99 id.= 109.47 dev= 52.480 sig.=  3.000
B    702 NAG H1    - B    702 NAG C2    mod.= 141.84 id.= 108.34 dev=-33.495 sig.=  3.000
B    702 NAG O4    - B    703 BMA H1    mod.=  51.24 id.= 109.47 dev= 58.228 sig.=  3.000
B    703 BMA H1    - B    703 BMA C2    mod.= 142.33 id.= 108.34 dev=-33.991 sig.=  3.000
B    703 BMA O3    - B    704 MAN H1    mod.=  52.58 id.= 109.47 dev= 56.893 sig.=  3.000
B    704 MAN H1    - B    704 MAN C2    mod.= 139.56 id.= 108.34 dev=-31.218 sig.=  3.000
B    711 NAG O4    - B    712 NAG H1    mod.=  51.30 id.= 109.47 dev= 58.174 sig.=  3.000
B    712 NAG H1    - B    712 NAG C2    mod.= 138.48 id.= 108.34 dev=-30.136 sig.=  3.000

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  360
 Maximuum H,K,L                 :    54   82   92
 Minimum acceptable grid spacing:   140  213  237
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  360
 Maximuum H,K,L                 :    54   82   92
 Minimum acceptable grid spacing:   140  213  237
 Weight matrix   4.80000004E-02
 Actual weight    13.820768      is applied to the X-ray term
Norm of X_ray positional gradient                19.6
Norm of Geom. positional gradient                78.2
Norm of X_ray B-factor gradient                  27.0
Norm of Geom. B-factor gradient                  22.4
Product of X_ray and Geom posit. gradients     -0.191E+08
 Cosine of angle between them                      -0.238
Product of X_ray and Geom B-fact gradients     -0.978E+07
 Cosine of angle between them                      -0.929


Residuals: XRAY=     0.4936E+07 GEOM=     0.5438E+05 TOTAL=     0.4990E+07
 function value    4989970.0    

-------------------------------------------------------------------------------
             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     1.612     1.703
Bond angles  : others                         18394     2.749     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    14.887    15.000
Torsion angles, period  4. refined               63    19.634    15.000
Chiral centres: refined atoms                  1196     0.062     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.009     0.020
VDW repulsions: refined_atoms                  1728     0.200     0.200
VDW repulsions.others                          7724     0.216     0.200
VDW; torsion: refined_atoms                    4224     0.168     0.200
VDW; torsion.others                            3688     0.091     0.200
HBOND: refined_atoms                            485     0.148     0.200
HBOND.others                                      3     0.107     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                 48     0.181     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             9962     6.957    54.761
Long range B values: others                    9884     6.954    54.724
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0057, B  =    2.1515
Partial structure    1: scale =     0.3852, B  =   47.0452
Overall anisotropic scale factors
   B11 =  -1.16 B22 =  -1.47 B33 =   2.63 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.008    1779  99.63  2878.7  2796.5  0.20  0.20      84  2970.3  2801.6  0.24  0.21
 0.024    3039 100.00  2124.2  2289.7  0.16  0.15     174  2168.3  2325.3  0.22  0.20
 0.040    3864 100.00  2409.2  2510.3  0.12  0.11     203  2417.0  2548.2  0.18  0.17
 0.056    4549 100.00  2394.7  2303.6  0.13  0.11     246  2331.6  2283.0  0.20  0.18
 0.072    5136  99.98  1917.2  1730.4  0.15  0.14     280  1908.6  1696.8  0.21  0.19
 0.088    5649 100.00  1489.7  1282.6  0.19  0.17     278  1471.3  1289.1  0.24  0.22
 0.104    6155 100.00  1086.2   980.5  0.20  0.18     331  1131.3  1009.7  0.27  0.25
 0.120    6576 100.00   762.6   749.6  0.22  0.19     362   783.1   794.4  0.31  0.28
 0.136    6979  99.99   522.8   612.3  0.33  0.31     370   500.2   606.0  0.42  0.39
 0.152    7384  99.88   342.5   501.4  0.64  0.63     384   338.5   488.8  0.63  0.63
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0084   1476   0.853    303   0.742   1779   0.834  0.943  0.9114  0.9360  0.7549  0.8925
  0.0244   2734   0.879    305   0.802   3039   0.871  0.891  0.9513  0.9607  0.9111  0.9538
  0.0403   3558   0.902    306   0.868   3864   0.899  0.937  0.9634  0.9722  0.9355  0.9676
  0.0563   4248   0.889    301   0.813   4549   0.884  1.001  0.9511  0.9667  0.9010  0.9619
  0.0722   4821   0.879    315   0.813   5136   0.875  1.065  0.9486  0.9615  0.9161  0.9576
  0.0882   5332   0.845    317   0.737   5649   0.839  1.093  0.9224  0.9461  0.8643  0.9455
  0.1042   5839   0.795    316   0.685   6155   0.789  1.032  0.8946  0.9229  0.7976  0.9212
  0.1201   6267   0.741    309   0.595   6576   0.734  0.916  0.8668  0.8902  0.7906  0.8969
  0.1361   6667   0.610    312   0.492   6979   0.605  0.667  0.7547  0.8011  0.6969  0.8353
  0.1520   7096   0.310    304   0.260   7400   0.308  0.259  0.4332  0.4742  0.4984  0.5979
 $$
Resolution limits                    =     47.354     2.500
Number of used reflections           =      51126
Percentage observed                  =    99.9425
Percentage of free reflections       =     5.0391
Overall R factor                     =     0.1889
Free R factor                        =     0.2505
Average Fourier shell correlation    =     0.8539
AverageFree Fourier shell correlation=     0.8292
Overall weighted R factor            =     0.1564
Free weighted R factor               =     0.2097
Overall weighted R2 factor           =     0.1694
Free weighted R2 factor              =     0.2169
Average correlation coefficient      =     0.8740
Overall correlation coefficient      =     0.9579
Free correlation coefficient         =     0.9240
Cruickshanks DPI for coordinate error=     0.4098
DPI based on free R factor           =     0.2748
Overall figure of merit              =     0.7245
ML based su of positional parameters =     0.2443
ML based su of thermal parameters    =    12.1138
-----------------------------------------------------------------------------
 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    357113.75       54383.520       4989970.0      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   4.80000004E-02
 Actual weight    12.166896      is applied to the X-ray term


 function value    4356761.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.008     0.013
Bond distances: others                         7916     0.009     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0057, B  =   -0.0822
Partial structure    1: scale =     0.3852, B  =   46.8512
Overall anisotropic scale factors
   B11 =  -1.15 B22 =  -1.45 B33 =   2.60 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1886
Free R factor                        =     0.2505
Average Fourier shell correlation    =     0.8651
AverageFree Fourier shell correlation=     0.8410
Average correlation coefficient      =     0.8754
Overall figure of merit              =     0.7427
-----------------------------------------------------------------------------
 Trying gamma equal   4.19999994E-02
 Gamma decreased to   3.24545428E-02
 fvalues    355787.69       27929.535       4356761.0       4989970.0    


     CGMAT cycle number =      3

 Weight matrix   4.80000004E-02
 Actual weight    12.025725      is applied to the X-ray term


 function value    4304071.0    

-------------------------------------------------------------------------------
             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 =     0.0057, B  =    0.0833
Partial structure    1: scale =     0.3852, B  =   46.6658
Overall anisotropic scale factors
   B11 =  -1.14 B22 =  -1.44 B33 =   2.58 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1880
Free R factor                        =     0.2506
Average Fourier shell correlation    =     0.8682
AverageFree Fourier shell correlation=     0.8441
Average correlation coefficient      =     0.8767
Overall figure of merit              =     0.7466
-----------------------------------------------------------------------------
 Trying gamma equal   3.24545428E-02
 Gamma decreased to   2.37768572E-02
 fvalues    355686.69       26680.727       4304071.0       4356761.0    


     CGMAT cycle number =      4

 Weight matrix   4.79999967E-02
 Actual weight    12.012120      is applied to the X-ray term


 function value    4298410.0    

-------------------------------------------------------------------------------
             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 =     0.0057, B  =    0.1661
Partial structure    1: scale =     0.3851, B  =   46.6359
Overall anisotropic scale factors
   B11 =  -1.14 B22 =  -1.44 B33 =   2.57 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1881
Free R factor                        =     0.2503
Average Fourier shell correlation    =     0.8690
AverageFree Fourier shell correlation=     0.8450
Average correlation coefficient      =     0.8774
Overall figure of merit              =     0.7475
-----------------------------------------------------------------------------
 Trying gamma equal   2.37768572E-02
 Gamma decreased to   1.58880539E-02
 fvalues    355637.59       26448.428       4298410.0       4304071.0    


     CGMAT cycle number =      5

 Weight matrix   4.80000004E-02
 Actual weight    12.011461      is applied to the X-ray term


 function value    4298468.5    

-------------------------------------------------------------------------------
             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 =     0.0057, B  =    0.1104
Partial structure    1: scale =     0.3852, B  =   46.5070
Overall anisotropic scale factors
   B11 =  -1.14 B22 =  -1.43 B33 =   2.57 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1879
Free R factor                        =     0.2507
Average Fourier shell correlation    =     0.8692
AverageFree Fourier shell correlation=     0.8451
Average correlation coefficient      =     0.8779
Overall figure of merit              =     0.7476
-----------------------------------------------------------------------------
 Trying gamma equal   1.58880539E-02
 Gamma decreased to   8.71641375E-03


 fvalues    355680.84       26455.098       4298687.0       4298410.0    
 fvalues    355680.84       26455.098       4298687.0       4298701.5    


     CGMAT cycle number =      6

 Weight matrix   4.80000004E-02
 Actual weight    12.037629      is applied to the X-ray term


 function value    4307802.0    

-------------------------------------------------------------------------------
             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 =     0.0057, B  =    0.1878
Partial structure    1: scale =     0.3851, B  =   46.7073
Overall anisotropic scale factors
   B11 =  -1.13 B22 =  -1.43 B33 =   2.56 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1882
Free R factor                        =     0.2508
Average Fourier shell correlation    =     0.8692
AverageFree Fourier shell correlation=     0.8450
Average correlation coefficient      =     0.8781
Overall figure of merit              =     0.7474
-----------------------------------------------------------------------------
 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    355665.44       26441.299       4307856.0       4298701.5    

 fvalues    355665.44       26441.299       4307831.5       4307810.0    
 fvalues    355665.44       26441.299       4307831.5       4307810.0    


     CGMAT cycle number =      7

 Weight matrix   4.80000004E-02
 Actual weight    12.059364      is applied to the X-ray term


 function value    4315823.5    

-------------------------------------------------------------------------------
             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 =     0.0057, B  =    0.1679
Partial structure    1: scale =     0.3852, B  =   46.6079
Overall anisotropic scale factors
   B11 =  -1.13 B22 =  -1.43 B33 =   2.56 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1881
Free R factor                        =     0.2509
Average Fourier shell correlation    =     0.8692
AverageFree Fourier shell correlation=     0.8449
Average correlation coefficient      =     0.8782
Overall figure of merit              =     0.7473
-----------------------------------------------------------------------------
 Trying gamma equal   3.60990353E-02
 Gamma decreased to   2.98757106E-02


 fvalues    355687.19       26441.414       4315736.0       4307810.0    
 fvalues    355687.19       26441.414       4315736.0       4315803.0    


     CGMAT cycle number =      8

 Weight matrix   4.79999967E-02
 Actual weight    12.068856      is applied to the X-ray term


 function value    4319245.5    

-------------------------------------------------------------------------------
             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 =     0.0057, B  =    0.1691
Partial structure    1: scale =     0.3852, B  =   46.6066
Overall anisotropic scale factors
   B11 =  -1.13 B22 =  -1.43 B33 =   2.56 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1881
Free R factor                        =     0.2510
Average Fourier shell correlation    =     0.8692
AverageFree Fourier shell correlation=     0.8449
Average correlation coefficient      =     0.8783
Overall figure of merit              =     0.7472
-----------------------------------------------------------------------------
 Trying gamma equal   2.98757106E-02
 Gamma decreased to   2.42181439E-02


 fvalues    355692.81       26447.594       4319320.5       4315803.0    

 fvalues    355692.81       26447.594       4319284.0       4319253.0    
 fvalues    355692.81       26447.594       4319284.0       4319253.0    


     CGMAT cycle number =      9

 Weight matrix   4.80000004E-02
 Actual weight    12.071349      is applied to the X-ray term


 function value    4320170.5    

-------------------------------------------------------------------------------
             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 =     0.0057, B  =    0.1683
Partial structure    1: scale =     0.3852, B  =   46.6174
Overall anisotropic scale factors
   B11 =  -1.13 B22 =  -1.43 B33 =   2.56 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1881
Free R factor                        =     0.2510
Average Fourier shell correlation    =     0.8692
AverageFree Fourier shell correlation=     0.8449
Average correlation coefficient      =     0.8783
Overall figure of merit              =     0.7472
-----------------------------------------------------------------------------
 Trying gamma equal   2.42181439E-02
 Gamma decreased to   1.90749019E-02


 fvalues    355695.63       26448.475       4320016.0       4319253.0    
 fvalues    355695.63       26448.475       4320016.0       4320174.5    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  360
 Maximuum H,K,L                 :    54   82   92
 Minimum acceptable grid spacing:   140  213  237
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  360
 Maximuum H,K,L                 :    54   82   92
 Minimum acceptable grid spacing:   140  213  237
 Weight matrix   4.80000041E-02
 Actual weight    12.069617      is applied to the X-ray term
Norm of X_ray positional gradient                18.2
Norm of Geom. positional gradient                18.2
Norm of X_ray B-factor gradient                  24.8
Norm of Geom. B-factor gradient                  24.1
Product of X_ray and Geom posit. gradients     -0.172E+08
 Cosine of angle between them                      -0.995
Product of X_ray and Geom B-fact gradients     -0.103E+08
 Cosine of angle between them                      -0.994


Residuals: XRAY=     0.4293E+07 GEOM=     0.2645E+05 TOTAL=     0.4320E+07
 function value    4319742.0    

-------------------------------------------------------------------------------
             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     1.654     1.703
Bond angles  : others                         18394     1.230     1.594
Torsion angles, period  1. refined             1092     7.981     5.000
Torsion angles, period  2. refined              517    31.966    21.915
Torsion angles, period  3. refined             1292    14.872    15.000
Torsion angles, period  4. refined               63    19.658    15.000
Chiral centres: refined atoms                  1196     0.064     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.001     0.020
VDW repulsions: refined_atoms                  1729     0.202     0.200
VDW repulsions.others                          7858     0.185     0.200
VDW; torsion: refined_atoms                    4222     0.169     0.200
VDW; torsion.others                            3872     0.077     0.200
HBOND: refined_atoms                            480     0.151     0.200
HBOND.others                                      1     0.085     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                 44     0.164     0.200
HBOND: symmetry: refined_atoms                    7     0.136     0.200
M. chain bond B values: refined atoms          4328     3.307     4.862
M. chain bond B values: others                 4327     3.304     4.860
M. chain angle B values: refined atoms         5426     4.798     7.284
M. chain angle B values: others                5427     4.798     7.286
S. chain bond B values: refined atoms          4898     4.123     5.314
S. chain bond B values: others                 4899     4.123     5.314
S. chain angle B values: refined atoms         7263     5.775     7.905
S. chain angle B values: others                7264     5.774     7.906
Long range B values: refined atoms             9954     7.221    56.909
Long range B values: others                    9873     7.219    56.864
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0057, B  =    0.1461
Partial structure    1: scale =     0.3853, B  =   46.6197
Overall anisotropic scale factors
   B11 =  -1.13 B22 =  -1.43 B33 =   2.56 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.008    1779  99.63  2889.0  2801.1  0.20  0.19      84  2980.9  2814.8  0.24  0.21
 0.024    3039 100.00  2131.8  2293.1  0.16  0.14     174  2176.1  2316.6  0.22  0.20
 0.040    3864 100.00  2417.9  2520.6  0.12  0.11     203  2425.6  2553.7  0.18  0.17
 0.056    4549 100.00  2403.3  2312.8  0.13  0.11     246  2339.9  2292.3  0.20  0.18
 0.072    5136  99.98  1924.0  1736.1  0.15  0.14     280  1915.4  1701.7  0.21  0.19
 0.088    5649 100.00  1495.0  1287.4  0.19  0.17     278  1476.5  1291.8  0.24  0.23
 0.104    6155 100.00  1090.0   982.4  0.20  0.18     331  1135.3  1010.4  0.27  0.25
 0.120    6576 100.00   765.4   751.3  0.21  0.19     362   785.9   796.9  0.31  0.28
 0.136    6979  99.99   524.7   614.7  0.33  0.31     370   502.0   608.5  0.41  0.39
 0.152    7384  99.88   343.8   502.2  0.63  0.63     384   339.7   491.8  0.63  0.63
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0084   1476   0.857    303   0.746   1779   0.838  0.943  0.9136  0.9372  0.7584  0.8931
  0.0244   2734   0.892    305   0.821   3039   0.885  0.891  0.9544  0.9651  0.9092  0.9549
  0.0403   3558   0.911    306   0.878   3864   0.909  0.937  0.9658  0.9747  0.9354  0.9677
  0.0563   4248   0.894    301   0.819   4549   0.889  1.001  0.9530  0.9686  0.9011  0.9624
  0.0722   4821   0.888    315   0.820   5136   0.883  1.065  0.9507  0.9642  0.9149  0.9576
  0.0882   5332   0.858    317   0.753   5649   0.852  1.093  0.9269  0.9503  0.8634  0.9455
  0.1042   5839   0.795    316   0.688   6155   0.789  1.032  0.8950  0.9238  0.7976  0.9228
  0.1201   6267   0.743    309   0.600   6576   0.736  0.917  0.8682  0.8917  0.7919  0.8992
  0.1361   6667   0.705    312   0.576   6979   0.700  0.710  0.8047  0.8481  0.6997  0.8390
  0.1520   7096   0.345    304   0.286   7400   0.342  0.277  0.4851  0.5240  0.5002  0.6196
 $$
Resolution limits                    =     47.354     2.500
Number of used reflections           =      51126
Percentage observed                  =    99.9425
Percentage of free reflections       =     5.0391
Overall R factor                     =     0.1880
Free R factor                        =     0.2509
Average Fourier shell correlation    =     0.8692
AverageFree Fourier shell correlation=     0.8449
Overall weighted R factor            =     0.1556
Free weighted R factor               =     0.2099
Overall weighted R2 factor           =     0.1685
Free weighted R2 factor              =     0.2167
Average correlation coefficient      =     0.8783
Overall correlation coefficient      =     0.9583
Free correlation coefficient         =     0.9240
Cruickshanks DPI for coordinate error=     0.4079
DPI based on free R factor           =     0.2753
Overall figure of merit              =     0.7472
ML based su of positional parameters =     0.2281
ML based su of thermal parameters    =    11.2611
-----------------------------------------------------------------------------
 Trying gamma equal   1.90749019E-02
 Gamma decreased to   1.43992268E-02
 fvalues    355710.81       26448.707       4319742.0       4320174.5    

 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_2-50A.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     1.654     1.703
Bond angles  : others                         18394     1.230     1.594
Torsion angles, period  1. refined             1092     7.983     5.000
Torsion angles, period  2. refined              517    31.970    21.915
Torsion angles, period  3. refined             1292    14.869    15.000
Torsion angles, period  4. refined               63    19.656    15.000
Chiral centres: refined atoms                  1196     0.064     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.001     0.020
VDW repulsions: refined_atoms                  1730     0.202     0.200
VDW repulsions.others                          7860     0.185     0.200
VDW; torsion: refined_atoms                    4221     0.169     0.200
VDW; torsion.others                            3875     0.077     0.200
HBOND: refined_atoms                            479     0.151     0.200
HBOND.others                                      1     0.085     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                 44     0.163     0.200
HBOND: symmetry: refined_atoms                    7     0.137     0.200
M. chain bond B values: refined atoms          4328     3.307     4.861
M. chain bond B values: others                 4327     3.305     4.860
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     4.124     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             9953     7.224    56.895
Long range B values: others                    9872     7.222    56.850
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0057, B  =    0.1507
Partial structure    1: scale =     0.3853, B  =   46.5894
Overall anisotropic scale factors
   B11 =  -1.13 B22 =  -1.43 B33 =   2.56 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.008    1779  99.63  2888.5  2798.9  0.20  0.19      84  2980.4  2804.5  0.24  0.21
 0.024    3039 100.00  2131.5  2293.7  0.16  0.14     174  2175.7  2324.0  0.22  0.20
 0.040    3864 100.00  2417.5  2521.5  0.12  0.11     203  2425.2  2554.8  0.18  0.17
 0.056    4549 100.00  2402.9  2312.6  0.13  0.11     246  2339.5  2293.5  0.20  0.18
 0.072    5136  99.98  1923.7  1736.1  0.15  0.14     280  1915.1  1700.4  0.21  0.19
 0.088    5649 100.00  1494.8  1287.3  0.19  0.17     278  1476.3  1291.7  0.24  0.23
 0.104    6155 100.00  1089.9   982.5  0.20  0.18     331  1135.1  1010.0  0.27  0.25
 0.120    6576 100.00   765.2   751.0  0.21  0.19     362   785.8   797.0  0.31  0.28
 0.136    6979  99.99   524.6   614.7  0.33  0.31     370   501.9   608.8  0.42  0.39
 0.152    7384  99.88   343.7   502.3  0.63  0.63     384   339.6   491.3  0.63  0.63
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0084   1476   0.856    303   0.744   1779   0.837  0.943  0.9126  0.9369  0.7562  0.8936
  0.0244   2734   0.892    305   0.820   3039   0.885  0.891  0.9544  0.9650  0.9091  0.9549
  0.0403   3558   0.912    306   0.879   3864   0.909  0.937  0.9657  0.9748  0.9352  0.9677
  0.0563   4248   0.894    301   0.819   4549   0.889  1.001  0.9528  0.9685  0.9008  0.9625
  0.0722   4821   0.888    315   0.820   5136   0.883  1.065  0.9507  0.9642  0.9150  0.9576
  0.0882   5332   0.858    317   0.752   5649   0.852  1.093  0.9267  0.9503  0.8628  0.9456
  0.1042   5839   0.795    316   0.688   6155   0.789  1.032  0.8950  0.9238  0.7976  0.9227
  0.1201   6267   0.743    309   0.600   6576   0.736  0.917  0.8684  0.8917  0.7920  0.8991
  0.1361   6667   0.705    312   0.577   6979   0.700  0.710  0.8046  0.8481  0.6985  0.8391
  0.1520   7096   0.345    304   0.286   7400   0.343  0.277  0.4852  0.5242  0.5001  0.6199
 $$
Resolution limits                    =     47.354     2.500
Number of used reflections           =      51126
Percentage observed                  =    99.9425
Percentage of free reflections       =     5.0391
Overall R factor                     =     0.1880
Free R factor                        =     0.2512
Average Fourier shell correlation    =     0.8692
AverageFree Fourier shell correlation=     0.8449
Overall weighted R factor            =     0.1556
Free weighted R factor               =     0.2104
Overall weighted R2 factor           =     0.1685
Free weighted R2 factor              =     0.2175
Average correlation coefficient      =     0.8784
Overall correlation coefficient      =     0.9583
Free correlation coefficient         =     0.9237
Cruickshanks DPI for coordinate error=     0.4078
DPI based on free R factor           =     0.2756
Overall figure of merit              =     0.7472
ML based su of positional parameters =     0.2281
ML based su of thermal parameters    =    11.2611
-----------------------------------------------------------------------------
  Time in seconds: CPU =       196.72
             Elapsed =         128.00

    ****           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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1889   0.2505   0.725      357114.   19428.2   0.0076  0.536   1.612  0.907   0.062
       1   0.1886   0.2505   0.743      355788.   19407.3   0.0082  0.568   1.644  0.918   0.066
       2   0.1880   0.2506   0.747      355687.   19407.6   0.0080  0.558   1.642  0.921   0.063
       3   0.1881   0.2503   0.747      355638.   19404.0   0.0079  0.555   1.645  0.922   0.064
       4   0.1879   0.2507   0.748      355661.   19407.4   0.0080  0.555   1.648  0.923   0.064
       5   0.1882   0.2508   0.747      355665.   19406.5   0.0079  0.554   1.651  0.924   0.064
       6   0.1881   0.2509   0.747      355689.   19408.7   0.0079  0.554   1.652  0.924   0.064
       7   0.1881   0.2510   0.747      355692.   19409.3   0.0079  0.555   1.653  0.925   0.064
       8   0.1881   0.2510   0.747      355695.   19409.5   0.0079  0.555   1.653  0.925   0.064
       9   0.1880   0.2509   0.747      355711.   19409.9   0.0079  0.555   1.654  0.925   0.064
      10   0.1880   0.2512   0.747      355706.   19411.0   0.0079  0.555   1.654  0.925   0.064
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1889   0.1880
             R free    0.2505   0.2512
     Rms BondLength    0.0076   0.0079
      Rms BondAngle    1.6121   1.6542
     Rms ChirVolume    0.0623   0.0639
 $$

 Refmac:  End of Refmac_5.8.0258   
Times: User:     269.7s System:    5.0s Elapsed:     4:34