###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 12:19:58 


 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 2.30
  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_2-40A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - BO_R00_2-30A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - BO_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - BO_R00_2-30A.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       0.0189
  Refinement of individual isotropic Bfactors
  Refinement resln        :    47.3545  2.3000
  Estimated number of reflections :      90973
  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  2.3000

  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_2-40A.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 =      2.23
            ch:AAA  res: 465  HIS              --> 466  ASP
  INFO:     link is found (not be used) dist=   2.529 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=   1.837 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=   1.981 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=   1.916 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=   3.104 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=   2.527 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 =     1.412 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=   2.096 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=   1.774 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=   1.966 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=   2.916 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=   2.698 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=   2.044 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=   2.193 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=   2.197 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=   2.141 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 =     1.429 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=   3.066 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 =     1.451 ideal_dist=     1.439
            ch:AgA  res: 703  BMA              at:O3  .->AhA  res: 704  MAN              at:C1  .
  WARNING : link:ALPHA1-6 is found dist =     1.463 ideal_dist=     1.439
            ch:AgA  res: 703  BMA              at:O6  .->AiA  res: 705  MAN              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.425 ideal_dist=     1.439
            ch:AjA  res: 711  NAG              at:O4  .->AkA  res: 712  NAG              at:C1  .
  WARNING : link:NAG-NA   is found dist =     2.352 ideal_dist=     2.310
            ch:AjA  res: 711  NAG              at:O6  .->AtA  res:1001  NA               at:NA  .
  WARNING : link:BETA1-4  is found dist =     1.441 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=   1.866 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=   2.166 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=   2.147 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=   1.914 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=   2.451 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=   3.164 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=   2.559 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=   2.699 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 =     1.398 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=   2.082 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=   1.853 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=   2.059 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=   1.957 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=   2.139 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=   2.343 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 =     1.434 ideal_dist=     1.439
            ch:BBB  res: 472  ASN              at:ND2 .->BeB  res: 701  NAG              at:C1  .
  WARNING : link:NAG-ASN  is found dist =     1.432 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=   3.023 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=   2.975 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 =     1.422 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 =     1.456 ideal_dist=     1.439
            ch:BiB  res: 711  NAG              at:O4  .->BjB  res: 712  NAG              at:C1  .
  WARNING : link:NAG-NA   is found dist =     2.329 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       3466
Number of   all  reflections      69005
--------------------------------------------------------------------------------
 Number of reflections in file      72569
 Number of reflections read          69005

   Current auto weighting coefficient =    8.2494106    

 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.=  57.31 id.= 109.47 dev= 52.155 sig.=  3.000
A    702 NAG H1    - A    702 NAG C2    mod.= 139.41 id.= 108.34 dev=-31.072 sig.=  3.000
A    702 NAG O4    - A    703 BMA H1    mod.=  55.74 id.= 109.47 dev= 53.734 sig.=  3.000
A    703 BMA H1    - A    703 BMA C2    mod.= 145.96 id.= 108.34 dev=-37.624 sig.=  3.000
A    703 BMA O3    - A    704 MAN H1    mod.=  52.76 id.= 109.47 dev= 56.714 sig.=  3.000
A    704 MAN H1    - A    704 MAN C2    mod.= 139.18 id.= 108.34 dev=-30.837 sig.=  3.000
A    711 NAG O4    - A    712 NAG H1    mod.=  55.82 id.= 109.47 dev= 53.645 sig.=  3.000
A    712 NAG H1    - A    712 NAG C2    mod.= 138.84 id.= 108.34 dev=-30.499 sig.=  3.000
A    712 NAG O4    - A    713 BMA H1    mod.=  48.40 id.= 109.47 dev= 61.068 sig.=  3.000
A    713 BMA H1    - A    713 BMA C2    mod.= 142.38 id.= 108.34 dev=-34.041 sig.=  3.000
B    701 NAG O4    - B    702 NAG H1    mod.=  57.27 id.= 109.47 dev= 52.200 sig.=  3.000
B    702 NAG H1    - B    702 NAG C2    mod.= 142.21 id.= 108.34 dev=-33.866 sig.=  3.000
B    702 NAG O4    - B    703 BMA H1    mod.=  50.12 id.= 109.47 dev= 59.349 sig.=  3.000
B    703 BMA H1    - B    703 BMA C2    mod.= 141.56 id.= 108.34 dev=-33.219 sig.=  3.000
B    703 BMA O3    - B    704 MAN H1    mod.=  52.69 id.= 109.47 dev= 56.775 sig.=  3.000
B    704 MAN H1    - B    704 MAN C2    mod.= 139.26 id.= 108.34 dev=-30.916 sig.=  3.000
B    711 NAG O4    - B    712 NAG H1    mod.=  51.15 id.= 109.47 dev= 58.322 sig.=  3.000
B    712 NAG H1    - B    712 NAG C2    mod.= 138.61 id.= 108.34 dev=-30.272 sig.=  3.000

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   224  336  384
 Maximuum H,K,L                 :    59   89   99
 Minimum acceptable grid spacing:   148  224  250
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   224  336  384
 Maximuum H,K,L                 :    59   89   99
 Minimum acceptable grid spacing:   148  224  250
 Weight matrix   4.80000004E-02
 Actual weight    17.792406      is applied to the X-ray term
Norm of X_ray positional gradient                23.5
Norm of Geom. positional gradient                79.1
Norm of X_ray B-factor gradient                  30.9
Norm of Geom. B-factor gradient                  24.1
Product of X_ray and Geom posit. gradients     -0.255E+08
 Cosine of angle between them                      -0.263
Product of X_ray and Geom B-fact gradients     -0.123E+08
 Cosine of angle between them                      -0.941


Residuals: XRAY=     0.7707E+07 GEOM=     0.5692E+05 TOTAL=     0.7764E+07
 function value    7763912.0    

-------------------------------------------------------------------------------
             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     1.704     1.703
Bond angles  : others                         18394     2.764     1.594
Torsion angles, period  1. refined             1092     8.041     5.000
Torsion angles, period  2. refined              517    32.064    21.915
Torsion angles, period  3. refined             1292    14.889    15.000
Torsion angles, period  4. refined               63    19.804    15.000
Chiral centres: refined atoms                  1196     0.066     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.010     0.020
VDW repulsions: refined_atoms                  1742     0.202     0.200
VDW repulsions.others                          7752     0.217     0.200
VDW; torsion: refined_atoms                    4218     0.169     0.200
VDW; torsion.others                            3723     0.092     0.200
HBOND: refined_atoms                            486     0.150     0.200
HBOND.others                                      2     0.115     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                 49     0.181     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     7.560    59.094
Long range B values: others                    9890     7.559    59.042
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    1.8814
Partial structure    1: scale =     0.3880, B  =   42.0301
Overall anisotropic scale factors
   B11 =  -1.04 B22 =  -1.18 B33 =   2.22 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.010    2260  99.71  2619.5  2675.1  0.20  0.20     112  2751.3  2778.1  0.24  0.22
 0.029    3877 100.00  2105.6  2300.3  0.16  0.15     217  2067.1  2238.1  0.22  0.20
 0.048    4965 100.00  2348.6  2371.6  0.12  0.11     257  2300.2  2403.7  0.19  0.17
 0.066    5817 100.00  2030.4  1832.0  0.15  0.14     312  2052.0  1832.1  0.20  0.18
 0.085    6586  99.99  1506.8  1260.9  0.20  0.19     344  1498.2  1259.1  0.26  0.24
 0.104    7250 100.00  1041.9   889.6  0.21  0.20     396  1073.4   908.1  0.28  0.27
 0.123    7851 100.00   689.8   647.5  0.22  0.20     423   702.9   686.6  0.31  0.30
 0.142    8461  99.99   425.0   496.9  0.36  0.35     445   402.5   481.3  0.44  0.43
 0.161    8887  98.89   288.8   390.9  0.58  0.57     441   290.7   395.9  0.59  0.59
 0.180    8536  90.33   227.7   316.7  0.64  0.64     463   225.8   310.8  0.64  0.64
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0099   1901   0.845    359   0.729   2260   0.826  0.895  0.9154  0.9342  0.7805  0.8963
  0.0287   3519   0.874    358   0.822   3877   0.869  0.880  0.9483  0.9627  0.9090  0.9603
  0.0476   4596   0.897    369   0.853   4965   0.893  0.961  0.9582  0.9702  0.9271  0.9653
  0.0665   5451   0.881    366   0.804   5817   0.877  1.065  0.9526  0.9639  0.9214  0.9606
  0.0853   6221   0.837    365   0.728   6586   0.831  1.125  0.9204  0.9443  0.8648  0.9485
  0.1042   6874   0.780    376   0.679   7250   0.774  1.081  0.8876  0.9179  0.7972  0.9247
  0.1230   7478   0.737    373   0.581   7851   0.729  0.951  0.8610  0.8857  0.7788  0.8978
  0.1419   8097   0.557    364   0.452   8461   0.553  0.601  0.6900  0.7559  0.6147  0.7790
  0.1607   8555   0.230    332   0.192   8887   0.228  0.189  0.3549  0.3905  0.5661  0.5366
  0.1796   8366   0.057    191   0.039   8557   0.057  0.041  0.0667  0.0666  0.3220  0.2959
 $$
Resolution limits                    =     47.354     2.300
Number of used reflections           =      64511
Percentage observed                  =    98.4135
Percentage of free reflections       =     5.0233
Overall R factor                     =     0.2103
Free R factor                        =     0.2692
Average Fourier shell correlation    =     0.7213
AverageFree Fourier shell correlation=     0.6972
Overall weighted R factor            =     0.1743
Free weighted R factor               =     0.2260
Overall weighted R2 factor           =     0.1803
Free weighted R2 factor              =     0.2277
Average correlation coefficient      =     0.7755
Overall correlation coefficient      =     0.9591
Free correlation coefficient         =     0.9290
Cruickshanks DPI for coordinate error=     0.2966
DPI based on free R factor           =     0.2432
Overall figure of merit              =     0.6010
ML based su of positional parameters =     0.2772
ML based su of thermal parameters    =    13.6479
-----------------------------------------------------------------------------
 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    433162.09       56916.176       7763912.0      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   4.80000004E-02
 Actual weight    15.302372      is applied to the X-ray term


 function value    6632999.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =   -0.0085
Partial structure    1: scale =     0.3880, B  =   41.6799
Overall anisotropic scale factors
   B11 =  -1.02 B22 =  -1.16 B33 =   2.18 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2106
Free R factor                        =     0.2693
Average Fourier shell correlation    =     0.7270
AverageFree Fourier shell correlation=     0.7034
Average correlation coefficient      =     0.7761
Overall figure of merit              =     0.6136
-----------------------------------------------------------------------------
 Trying gamma equal   4.19999994E-02
 Gamma decreased to   3.24545428E-02
 fvalues    431424.75       31176.852       6632999.0       7763912.0    


     CGMAT cycle number =      3

 Weight matrix   4.80000004E-02
 Actual weight    15.209023      is applied to the X-ray term


 function value    6589817.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.005     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2620
Partial structure    1: scale =     0.3884, B  =   41.2101
Overall anisotropic scale factors
   B11 =  -1.01 B22 =  -1.15 B33 =   2.15 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2098
Free R factor                        =     0.2695
Average Fourier shell correlation    =     0.7277
AverageFree Fourier shell correlation=     0.7039
Average correlation coefficient      =     0.7759
Overall figure of merit              =     0.6152
-----------------------------------------------------------------------------
 Trying gamma equal   3.24545428E-02
 Gamma decreased to   2.37768572E-02
 fvalues    431321.19       29843.480       6589817.5       6632999.0    


     CGMAT cycle number =      4

 Weight matrix   4.80000004E-02
 Actual weight    15.264650      is applied to the X-ray term


 function value    6614708.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2048
Partial structure    1: scale =     0.3884, B  =   40.7198
Overall anisotropic scale factors
   B11 =  -0.99 B22 =  -1.14 B33 =   2.13 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2101
Free R factor                        =     0.2697
Average Fourier shell correlation    =     0.7276
AverageFree Fourier shell correlation=     0.7038
Average correlation coefficient      =     0.7759
Overall figure of merit              =     0.6150
-----------------------------------------------------------------------------
 Trying gamma equal   2.37768572E-02
 Gamma decreased to   1.58880539E-02


 fvalues    431362.88       29716.387       6614512.5       6589817.5    

 fvalues    431362.88       29716.387       6614837.5       6614320.0    
 fvalues    431362.88       29716.387       6614837.5       6614320.0    


     CGMAT cycle number =      5

 Weight matrix   4.80000004E-02
 Actual weight    15.245996      is applied to the X-ray term


 function value    6606038.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2419
Partial structure    1: scale =     0.3883, B  =   40.7276
Overall anisotropic scale factors
   B11 =  -0.99 B22 =  -1.13 B33 =   2.12 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2100
Free R factor                        =     0.2696
Average Fourier shell correlation    =     0.7277
AverageFree Fourier shell correlation=     0.7039
Average correlation coefficient      =     0.7759
Overall figure of merit              =     0.6151
-----------------------------------------------------------------------------
 Trying gamma equal   1.58880539E-02
 Gamma decreased to   8.71641375E-03
 fvalues    431346.50       29731.023       6606038.0       6614320.0    


     CGMAT cycle number =      6

 Weight matrix   4.80000041E-02
 Actual weight    15.254270      is applied to the X-ray term


 function value    6609656.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2587
Partial structure    1: scale =     0.3882, B  =   40.6505
Overall anisotropic scale factors
   B11 =  -0.99 B22 =  -1.13 B33 =   2.12 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2099
Free R factor                        =     0.2696
Average Fourier shell correlation    =     0.7277
AverageFree Fourier shell correlation=     0.7039
Average correlation coefficient      =     0.7759
Overall figure of merit              =     0.6151
-----------------------------------------------------------------------------
 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    431351.09       29747.523       6609499.0       6606038.0    
 fvalues    431351.09       29747.523       6609499.0       6609693.5    


     CGMAT cycle number =      7

 Weight matrix   4.80000041E-02
 Actual weight    15.278459      is applied to the X-ray term


 function value    6620003.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2842
Partial structure    1: scale =     0.3885, B  =   40.6326
Overall anisotropic scale factors
   B11 =  -0.99 B22 =  -1.13 B33 =   2.12 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2098
Free R factor                        =     0.2696
Average Fourier shell correlation    =     0.7276
AverageFree Fourier shell correlation=     0.7038
Average correlation coefficient      =     0.7759
Overall figure of merit              =     0.6149
-----------------------------------------------------------------------------
 Trying gamma equal   3.60990353E-02
 Gamma decreased to   2.98757106E-02


 fvalues    431312.66       29767.799       6619748.0       6609693.5    

 fvalues    431312.66       29767.799       6619763.5       6619560.5    
 fvalues    431312.66       29767.799       6619763.5       6619560.5    


     CGMAT cycle number =      8

 Weight matrix   4.80000004E-02
 Actual weight    15.277334      is applied to the X-ray term


 function value    6619477.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2851
Partial structure    1: scale =     0.3886, B  =   40.6190
Overall anisotropic scale factors
   B11 =  -0.99 B22 =  -1.13 B33 =   2.11 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2098
Free R factor                        =     0.2696
Average Fourier shell correlation    =     0.7276
AverageFree Fourier shell correlation=     0.7038
Average correlation coefficient      =     0.7759
Overall figure of merit              =     0.6150
-----------------------------------------------------------------------------
 Trying gamma equal   2.98757106E-02
 Gamma decreased to   2.42181439E-02
 fvalues    431338.59       29772.797       6619477.0       6619560.5    


     CGMAT cycle number =      9

 Weight matrix   4.80000004E-02
 Actual weight    15.276918      is applied to the X-ray term


 function value    6620159.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2431
Partial structure    1: scale =     0.3884, B  =   40.5179
Overall anisotropic scale factors
   B11 =  -0.98 B22 =  -1.13 B33 =   2.11 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2100
Free R factor                        =     0.2698
Average Fourier shell correlation    =     0.7277
AverageFree Fourier shell correlation=     0.7038
Average correlation coefficient      =     0.7759
Overall figure of merit              =     0.6150
-----------------------------------------------------------------------------
 Trying gamma equal   2.42181439E-02
 Gamma decreased to   1.90749019E-02


 fvalues    431393.75       29780.578       6620046.5       6619477.0    
 fvalues    431393.75       29780.578       6620046.5       6620147.5    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   224  336  384
 Maximuum H,K,L                 :    59   89   99
 Minimum acceptable grid spacing:   148  224  250
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   224  336  384
 Maximuum H,K,L                 :    59   89   99
 Minimum acceptable grid spacing:   148  224  250
 Weight matrix   4.80000004E-02
 Actual weight    15.276103      is applied to the X-ray term
Norm of X_ray positional gradient                21.6
Norm of Geom. positional gradient                21.6
Norm of X_ray B-factor gradient                  28.0
Norm of Geom. B-factor gradient                  26.7
Product of X_ray and Geom posit. gradients     -0.242E+08
 Cosine of angle between them                      -0.996
Product of X_ray and Geom B-fact gradients     -0.129E+08
 Cosine of angle between them                      -0.988


Residuals: XRAY=     0.6590E+07 GEOM=     0.2979E+05 TOTAL=     0.6619E+07
 function value    6619408.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.001     0.017
Bond angles  : refined atoms                  12693     1.767     1.703
Bond angles  : others                         18394     1.255     1.594
Torsion angles, period  1. refined             1092     8.117     5.000
Torsion angles, period  2. refined              517    32.111    21.915
Torsion angles, period  3. refined             1292    14.964    15.000
Torsion angles, period  4. refined               63    19.974    15.000
Chiral centres: refined atoms                  1196     0.069     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.002     0.020
VDW repulsions: refined_atoms                  1759     0.203     0.200
VDW repulsions.others                          7807     0.190     0.200
VDW; torsion: refined_atoms                    4221     0.170     0.200
VDW; torsion.others                            3874     0.079     0.200
HBOND: refined_atoms                            482     0.152     0.200
HBOND.others                                      1     0.049     0.200
Metal-ion: refined_atoms                         10     0.147     0.200
VDW repulsions: symmetry: refined_atoms          18     0.207     0.200
VDW repulsions: symmetry: others                 49     0.168     0.200
HBOND: symmetry: refined_atoms                    6     0.124     0.200
M. chain bond B values: refined atoms          4328     3.988     5.214
M. chain bond B values: others                 4327     3.985     5.213
M. chain angle B values: refined atoms         5426     5.577     7.813
M. chain angle B values: others                5427     5.577     7.814
S. chain bond B values: refined atoms          4898     5.043     5.692
S. chain bond B values: others                 4899     5.043     5.692
S. chain angle B values: refined atoms         7263     6.809     8.461
S. chain angle B values: others                7264     6.808     8.461
Long range B values: refined atoms             9986     7.972    61.099
Long range B values: others                    9908     7.972    61.048
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2730
Partial structure    1: scale =     0.3881, B  =   40.5109
Overall anisotropic scale factors
   B11 =  -0.98 B22 =  -1.13 B33 =   2.11 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.010    2260  99.71  2620.6  2675.9  0.20  0.20     112  2752.4  2782.9  0.24  0.21
 0.029    3877 100.00  2106.5  2301.2  0.16  0.15     217  2067.9  2233.4  0.22  0.20
 0.048    4965 100.00  2349.6  2375.1  0.12  0.11     257  2301.1  2404.0  0.19  0.17
 0.066    5817 100.00  2031.2  1833.3  0.15  0.14     312  2052.8  1834.9  0.20  0.18
 0.085    6586  99.99  1507.4  1257.9  0.20  0.19     344  1498.8  1254.0  0.26  0.24
 0.104    7250 100.00  1042.3   888.0  0.22  0.20     396  1073.9   905.3  0.28  0.27
 0.123    7851 100.00   690.1   647.8  0.22  0.20     423   703.1   685.4  0.32  0.30
 0.142    8461  99.99   425.2   498.5  0.36  0.36     445   402.7   482.4  0.44  0.43
 0.161    8887  98.89   288.9   391.9  0.58  0.58     441   290.8   397.6  0.59  0.59
 0.180    8536  90.33   227.8   317.2  0.63  0.63     463   225.9   311.6  0.64  0.64
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0099   1901   0.859    359   0.741   2260   0.840  0.898  0.9190  0.9375  0.7818  0.8960
  0.0287   3519   0.894    358   0.841   3877   0.890  0.880  0.9543  0.9688  0.9096  0.9610
  0.0476   4596   0.904    369   0.861   4965   0.900  0.961  0.9600  0.9724  0.9266  0.9665
  0.0665   5451   0.894    366   0.814   5817   0.889  1.065  0.9558  0.9678  0.9205  0.9625
  0.0853   6221   0.860    365   0.752   6586   0.854  1.131  0.9293  0.9525  0.8652  0.9490
  0.1042   6874   0.789    376   0.689   7250   0.784  1.085  0.8916  0.9222  0.7953  0.9246
  0.1230   7478   0.741    373   0.586   7851   0.734  0.951  0.8628  0.8881  0.7774  0.8985
  0.1419   8097   0.612    364   0.499   8461   0.607  0.618  0.7260  0.7883  0.6126  0.7811
  0.1607   8555   0.227    332   0.189   8887   0.225  0.189  0.3509  0.3869  0.5653  0.5356
  0.1796   8366   0.057    191   0.039   8557   0.057  0.041  0.0669  0.0667  0.3265  0.2943
 $$
Resolution limits                    =     47.354     2.300
Number of used reflections           =      64511
Percentage observed                  =    98.4135
Percentage of free reflections       =     5.0233
Overall R factor                     =     0.2099
Free R factor                        =     0.2697
Average Fourier shell correlation    =     0.7277
AverageFree Fourier shell correlation=     0.7039
Overall weighted R factor            =     0.1737
Free weighted R factor               =     0.2264
Overall weighted R2 factor           =     0.1796
Free weighted R2 factor              =     0.2280
Average correlation coefficient      =     0.7759
Overall correlation coefficient      =     0.9594
Free correlation coefficient         =     0.9289
Cruickshanks DPI for coordinate error=     0.2960
DPI based on free R factor           =     0.2436
Overall figure of merit              =     0.6150
ML based su of positional parameters =     0.2566
ML based su of thermal parameters    =    12.6940
-----------------------------------------------------------------------------
 Trying gamma equal   1.90749019E-02
 Gamma decreased to   1.43992268E-02
 fvalues    431367.84       29788.605       6619408.0       6620147.5    

 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_2-30A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9227     0.009     0.013
Bond distances: others                         7916     0.001     0.017
Bond angles  : refined atoms                  12693     1.768     1.703
Bond angles  : others                         18394     1.255     1.594
Torsion angles, period  1. refined             1092     8.120     5.000
Torsion angles, period  2. refined              517    32.115    21.915
Torsion angles, period  3. refined             1292    14.968    15.000
Torsion angles, period  4. refined               63    19.982    15.000
Chiral centres: refined atoms                  1196     0.069     0.200
Planar groups: refined atoms                  10391     0.007     0.020
Planar groups: others                          2032     0.002     0.020
VDW repulsions: refined_atoms                  1760     0.203     0.200
VDW repulsions.others                          7814     0.189     0.200
VDW; torsion: refined_atoms                    4221     0.170     0.200
VDW; torsion.others                            3890     0.079     0.200
HBOND: refined_atoms                            482     0.152     0.200
HBOND.others                                      1     0.049     0.200
Metal-ion: refined_atoms                         10     0.147     0.200
VDW repulsions: symmetry: refined_atoms          18     0.207     0.200
VDW repulsions: symmetry: others                 49     0.167     0.200
HBOND: symmetry: refined_atoms                    6     0.124     0.200
M. chain bond B values: refined atoms          4328     3.990     5.214
M. chain bond B values: others                 4327     3.986     5.213
M. chain angle B values: refined atoms         5426     5.580     7.812
M. chain angle B values: others                5427     5.580     7.814
S. chain bond B values: refined atoms          4898     5.044     5.692
S. chain bond B values: others                 4899     5.044     5.692
S. chain angle B values: refined atoms         7263     6.810     8.460
S. chain angle B values: others                7264     6.809     8.460
Long range B values: refined atoms             9987     7.978    61.095
Long range B values: others                    9909     7.977    61.043
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0059, B  =    0.2898
Partial structure    1: scale =     0.3885, B  =   40.5547
Overall anisotropic scale factors
   B11 =  -0.98 B22 =  -1.13 B33 =   2.11 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.010    2260  99.71  2618.7  2674.0  0.20  0.20     112  2750.4  2783.6  0.24  0.21
 0.029    3877 100.00  2104.9  2300.1  0.16  0.15     217  2066.4  2230.3  0.22  0.20
 0.048    4965 100.00  2347.9  2374.2  0.12  0.11     257  2299.4  2402.9  0.19  0.17
 0.066    5817 100.00  2029.7  1833.1  0.15  0.14     312  2051.4  1833.6  0.20  0.18
 0.085    6586  99.99  1506.3  1257.9  0.20  0.19     344  1497.7  1253.5  0.26  0.24
 0.104    7250 100.00  1041.6   887.8  0.21  0.20     396  1073.1   905.0  0.28  0.27
 0.123    7851 100.00   689.6   647.6  0.22  0.20     423   702.6   684.8  0.32  0.30
 0.142    8461  99.99   424.9   498.3  0.36  0.36     445   402.4   482.1  0.44  0.43
 0.161    8887  98.89   288.7   391.7  0.58  0.58     441   290.6   397.2  0.59  0.59
 0.180    8536  90.33   227.7   317.0  0.63  0.63     463   225.8   311.4  0.64  0.64
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0099   1901   0.859    359   0.741   2260   0.840  0.898  0.9187  0.9376  0.7793  0.8964
  0.0287   3519   0.894    358   0.842   3877   0.889  0.880  0.9543  0.9688  0.9099  0.9612
  0.0476   4596   0.903    369   0.860   4965   0.900  0.961  0.9597  0.9723  0.9261  0.9665
  0.0665   5451   0.893    366   0.814   5817   0.888  1.065  0.9556  0.9677  0.9204  0.9625
  0.0853   6221   0.861    365   0.753   6586   0.855  1.131  0.9296  0.9526  0.8659  0.9491
  0.1042   6874   0.789    376   0.689   7250   0.784  1.085  0.8915  0.9222  0.7948  0.9246
  0.1230   7478   0.741    373   0.587   7851   0.733  0.951  0.8627  0.8880  0.7772  0.8985
  0.1419   8097   0.612    364   0.499   8461   0.607  0.618  0.7260  0.7883  0.6122  0.7810
  0.1607   8555   0.226    332   0.189   8887   0.225  0.189  0.3507  0.3868  0.5649  0.5357
  0.1796   8366   0.057    191   0.039   8557   0.057  0.041  0.0668  0.0667  0.3266  0.2943
 $$
Resolution limits                    =     47.354     2.300
Number of used reflections           =      64511
Percentage observed                  =    98.4135
Percentage of free reflections       =     5.0233
Overall R factor                     =     0.2098
Free R factor                        =     0.2697
Average Fourier shell correlation    =     0.7277
AverageFree Fourier shell correlation=     0.7038
Overall weighted R factor            =     0.1736
Free weighted R factor               =     0.2262
Overall weighted R2 factor           =     0.1795
Free weighted R2 factor              =     0.2278
Average correlation coefficient      =     0.7759
Overall correlation coefficient      =     0.9595
Free correlation coefficient         =     0.9287
Cruickshanks DPI for coordinate error=     0.2958
DPI based on free R factor           =     0.2436
Overall figure of merit              =     0.6150
ML based su of positional parameters =     0.2566
ML based su of thermal parameters    =    12.6940
-----------------------------------------------------------------------------
  Time in seconds: CPU =       203.78
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2103   0.2692   0.601      433162.   23404.4   0.0085  0.590   1.704  0.949   0.066
       1   0.2106   0.2693   0.614      431425.   23381.1   0.0095  0.652   1.749  0.970   0.071
       2   0.2098   0.2695   0.615      431321.   23381.7   0.0092  0.638   1.753  0.976   0.068
       3   0.2101   0.2697   0.615      431388.   23386.0   0.0092  0.639   1.759  0.979   0.069
       4   0.2100   0.2696   0.615      431347.   23383.5   0.0092  0.639   1.760  0.979   0.069
       5   0.2099   0.2696   0.615      431349.   23383.9   0.0092  0.639   1.763  0.981   0.069
       6   0.2098   0.2696   0.615      431342.   23383.6   0.0092  0.639   1.765  0.981   0.069
       7   0.2098   0.2696   0.615      431339.   23383.6   0.0092  0.639   1.765  0.982   0.069
       8   0.2100   0.2698   0.615      431395.   23387.2   0.0092  0.639   1.766  0.982   0.069
       9   0.2099   0.2697   0.615      431368.   23385.1   0.0092  0.640   1.767  0.982   0.069
      10   0.2098   0.2697   0.615      431327.   23383.9   0.0092  0.640   1.768  0.983   0.069
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2103   0.2098
             R free    0.2692   0.2697
     Rms BondLength    0.0085   0.0092
      Rms BondAngle    1.7040   1.7684
     Rms ChirVolume    0.0663   0.0690
 $$

 Refmac:  End of Refmac_5.8.0258   
Times: User:     280.8s System:    1.0s Elapsed:     4:42