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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 28/ 5/2020 Run time: 11:55:28 


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


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

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

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

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

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

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

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

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

  Data line--- make check NONE
  Data line--- make     hydrogen ALL     hout NO     peptide NO     cispeptide YES     ssbridge YES     symmetry YES     sugar YES     connectivity NO     link NO
  Data line--- refi     type REST     resi MLKF     meth CGMAT     bref ISOT
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- weight     MATRIX 0.048
  Data line--- monitor MEDIUM     torsion 10.0     distance 10.0     angle 10.0     plane 10.0     chiral 10.0     bfactor 10.0     bsphere 10.0     rbond 10.0     ncsr 10.0
  Data line--- PNAME BO+Fe
  Data line--- DNAME BF19
  Data line--- RSIZE 80
  Data line--- refi reso 47.35 2.59
  Data line--- bins 9
  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_from2-80A_R00_2-70A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - BO_from2-80A_R00_2-59A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - BO_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - BO_from2-80A_R00_2-59A.mtz

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

  Refinement type                        : Restrained

    ****                           Makecif parameters                           ****

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


  Residual                               : Rice Maximum Likelihood for Fs

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

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


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

No map sharpening will be performed

  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:     9       0.0166
  Refinement of individual isotropic Bfactors
  Refinement resln        :    47.3545  2.5900
  Estimated number of reflections :      63263
  Free R exclusion - flag equals:     0
  Weighting by comparison of trace of matrix
  Weighting parameters   :     0.0480
  Refinement cycles       :    10
  Scaling type                           :
          Wilson scaling type with Guassians

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

  Scaling and SigmaA resln:    47.3545  2.5900

  Damping factors:     1.0000  1.0000  1.0000


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


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

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

 Chiral centers
          Weight= 1.00

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

 TORSION ANGLES
          Weight= 1.00

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

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

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

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

 Input file :BO_from2-80A_R00_2-70A.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=     2.430
  WARNING : description of link:NAG-NA   is not in the dictionary
            link will be created with bond_length =   2.430
  WARNING : link: NAG<-->NA  is without link_id
 Atoms O6  NA          1101        1110
            link will be created with covalent bond only. Bond=     2.430
  WARNING : CIS peptide bond is found, angle =      2.39
            ch:AAA  res: 465  HIS              --> 466  ASP
  INFO:     link is found (not be used) dist=   2.531 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=   2.862 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=   1.828 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=   2.056 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=   1.996 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=   1.917 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=   2.581 ideal_dist=   2.305
            ch:AAA  res: 285  ASP              at:OD1 .->ch:AwA  res:1004  NA               at:NA  .
  INFO:     link is found (not be used) dist=   1.692 ideal_dist=   1.410
            ch:AAA  res: 396  TRP              at:CD1 .->ch:AAA  res: 398  HIS              at:NE2 .
  INFO:     link is found (not be used) dist=   1.972 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=   1.798 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=   1.974 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=   2.893 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=   2.688 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=   2.182 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=   2.202 ideal_dist=   2.075
            ch:AAA  res: 458  HIS              at:NE2 .->ch:AcA  res: 603  CU               at:CU  .
  INFO:     link is found (not be used) dist=   2.143 ideal_dist=   2.075
            ch:AAA  res: 462  HIS              at:ND1 .->ch:AaA  res: 601  CU               at:CU  .
  WARNING : link:NAG-ASN  is found dist =     1.434 ideal_dist=     1.439
            ch:AAA  res: 472  ASN              at:ND2 .->AeA  res: 701  NAG              at:C1  .
  WARNING : link:NAG-ASN  is found dist =     1.447 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=   3.050 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 =     1.460 ideal_dist=     1.439
            ch:AgA  res: 703  BMA              at:O6  .->AiA  res: 705  MAN              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.422 ideal_dist=     1.439
            ch:AjA  res: 711  NAG              at:O4  .->AkA  res: 712  NAG              at:C1  .
  WARNING : link:NAG-NA   is found dist =     2.452 ideal_dist=     2.430
            ch:AjA  res: 711  NAG              at:O6  .->AtA  res:1001  NA               at:NA  .
  WARNING : link:BETA1-4  is found dist =     1.443 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=   1.873 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=   2.191 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=   2.124 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=   1.932 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=   2.403 ideal_dist=   2.275
            ch:BBB  res: 261  GLU              at:OE2 .->ch:BtB  res:1003  NA               at:NA  .
  INFO:     link is found (not be used) dist=   2.619 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=   2.672 ideal_dist=   2.305
            ch:BBB  res: 338  ASP              at:OD1 .->ch:BtB  res:1003  NA               at:NA  .
  INFO:     link is found (not be used) dist=   1.639 ideal_dist=   1.410
            ch:BBB  res: 396  TRP              at:CD1 .->ch:BBB  res: 398  HIS              at:NE2 .
  INFO:     link is found (not be used) dist=   1.996 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=   2.047 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=   1.955 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=   2.097 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=   2.398 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=   2.107 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 =     1.431 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=   3.048 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=   2.962 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 =     1.421 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 =     1.455 ideal_dist=     1.439
            ch:BgB  res: 703  BMA              at:O3  .->BhB  res: 704  MAN              at:C1  .
  WARNING : link:BETA1-4  is found dist =     1.450 ideal_dist=     1.439
            ch:BiB  res: 711  NAG              at:O4  .->BjB  res: 712  NAG              at:C1  .
  WARNING : link:NAG-NA   is found dist =     2.435 ideal_dist=     2.430
            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:28-MAY-20
  --------------------------------
  ATTENTION: atom:OXT  ASP               533  BBB  is missing in the structure
  Number of chains                  :      49
  Total number of monomers          :    1660
  Number of atoms                   :   19000
  Number of missing atoms           :       0
  Number of rebuilt atoms           :    8394
  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:     31083         0     31083
              Chirals:      1196         0      1196
               Planes:      2666         0      2666
             Torsions:      9147         0      9147
            Intervals:         0         0         0
--------------------------------------------------------------------------------


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

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

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

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

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


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

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

   Current auto weighting coefficient =    8.9744797    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

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

A    701 NAG O4    - A    702 NAG H1    mod.=  56.37 id.= 109.47 dev= 53.098 sig.=  3.000
A    702 NAG H1    - A    702 NAG C2    mod.= 140.23 id.= 108.34 dev=-31.890 sig.=  3.000
A    702 NAG O4    - A    703 BMA H1    mod.=  55.74 id.= 109.47 dev= 53.727 sig.=  3.000
A    703 BMA H1    - A    703 BMA C2    mod.= 145.75 id.= 108.34 dev=-37.411 sig.=  3.000
A    703 BMA O3    - A    704 MAN H1    mod.=  52.40 id.= 109.47 dev= 57.066 sig.=  3.000
A    704 MAN H1    - A    704 MAN C2    mod.= 139.36 id.= 108.34 dev=-31.022 sig.=  3.000
A    711 NAG O4    - A    712 NAG H1    mod.=  57.15 id.= 109.47 dev= 52.324 sig.=  3.000
A    712 NAG O4    - A    713 BMA H1    mod.=  49.05 id.= 109.47 dev= 60.423 sig.=  3.000
A    713 BMA H1    - A    713 BMA C2    mod.= 142.64 id.= 108.34 dev=-34.296 sig.=  3.000
B    701 NAG O4    - B    702 NAG H1    mod.=  57.21 id.= 109.47 dev= 52.264 sig.=  3.000
B    702 NAG H1    - B    702 NAG C2    mod.= 141.84 id.= 108.34 dev=-33.496 sig.=  3.000
B    702 NAG O4    - B    703 BMA H1    mod.=  50.74 id.= 109.47 dev= 58.733 sig.=  3.000
B    703 BMA H1    - B    703 BMA C2    mod.= 141.83 id.= 108.34 dev=-33.494 sig.=  3.000
B    703 BMA O3    - B    704 MAN H1    mod.=  52.59 id.= 109.47 dev= 56.881 sig.=  3.000
B    704 MAN H1    - B    704 MAN C2    mod.= 139.89 id.= 108.34 dev=-31.545 sig.=  3.000
B    711 NAG O4    - B    712 NAG H1    mod.=  51.74 id.= 109.47 dev= 57.730 sig.=  3.000

    ****                              VDW outliers                              ****

VDW deviations from the ideal >10.000Sigma or dist <  1.000 will be monitored

A    396 TRP HD1 . - A    398 HIS NE2 . mod.= 0.834 id.= 2.750 dev= -1.92 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
B    396 TRP HD1 . - B    398 HIS NE2 . mod.= 0.738 id.= 2.750 dev= -2.01 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  352
 Maximuum H,K,L                 :    53   80   88
 Minimum acceptable grid spacing:   137  208  232
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  352
 Maximuum H,K,L                 :    53   80   88
 Minimum acceptable grid spacing:   137  208  232
 Weight matrix   4.80000041E-02
 Actual weight    13.427337      is applied to the X-ray term
Norm of X_ray positional gradient                19.0
Norm of Geom. positional gradient                78.5
Norm of X_ray B-factor gradient                  27.5
Norm of Geom. B-factor gradient                  22.7
Product of X_ray and Geom posit. gradients     -0.177E+08
 Cosine of angle between them                      -0.227
Product of X_ray and Geom B-fact gradients     -0.932E+07
 Cosine of angle between them                      -0.855


Residuals: XRAY=     0.4392E+07 GEOM=     0.5487E+05 TOTAL=     0.4447E+07
 function value    4447274.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.035     0.017
Bond angles  : refined atoms                  12685     1.647     1.702
Bond angles  : others                         18398     2.754     1.594
Torsion angles, period  1. refined             1092     7.978     5.000
Torsion angles, period  2. refined              517    31.911    21.915
Torsion angles, period  3. refined             1292    14.924    15.000
Torsion angles, period  4. refined               63    19.858    15.000
Chiral centres: refined atoms                  1196     0.064     0.200
Planar groups: refined atoms                  10355     0.007     0.020
Planar groups: others                          2034     0.009     0.020
VDW repulsions: refined_atoms                  1788     0.211     0.200
VDW repulsions.others                          7788     0.219     0.200
VDW; torsion: refined_atoms                    4226     0.169     0.200
VDW; torsion.others                            3711     0.090     0.200
HBOND: refined_atoms                            481     0.155     0.200
HBOND.others                                      2     0.144     0.200
Metal-ion: refined_atoms                         13     0.124     0.200
VDW repulsions: symmetry: refined_atoms          20     0.199     0.200
VDW repulsions: symmetry: others                 44     0.186     0.200
HBOND: symmetry: refined_atoms                    7     0.154     0.200
M. chain bond B values: refined atoms          4328     2.866     4.421
M. chain bond B values: others                 4327     2.864     4.420
M. chain angle B values: refined atoms         5426     4.313     6.626
M. chain angle B values: others                5427     4.314     6.627
S. chain bond B values: refined atoms          4896     3.636     4.850
S. chain bond B values: others                 4897     3.635     4.850
S. chain angle B values: refined atoms         7255     5.210     7.219
S. chain angle B values: others                7256     5.209     7.220
Long range B values: refined atoms             9999     6.825    51.906
Long range B values: others                    9921     6.810    51.885
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    2.5705
Partial structure    1: scale =     0.3823, B  =   47.2884
Overall anisotropic scale factors
   B11 =  -1.20 B22 =  -1.57 B33 =   2.77 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.009    1874  99.64  2917.6  2786.2  0.19  0.19      87  2997.4  2786.5  0.25  0.22
 0.025    3193 100.00  2184.9  2326.1  0.15  0.14     182  2250.3  2364.7  0.22  0.20
 0.042    4080 100.00  2490.3  2579.0  0.12  0.11     215  2518.8  2632.7  0.18  0.17
 0.058    4785 100.00  2417.0  2313.9  0.13  0.11     255  2389.4  2326.1  0.20  0.18
 0.075    5382  99.98  1893.8  1715.3  0.15  0.14     295  1817.4  1632.9  0.22  0.19
 0.091    5976 100.00  1437.1  1262.7  0.18  0.17     302  1453.9  1262.6  0.25  0.23
 0.108    6432 100.00  1040.8   978.4  0.19  0.17     353  1077.8  1023.0  0.28  0.25
 0.124    6937 100.00   710.7   760.9  0.25  0.22     372   719.3   802.9  0.35  0.31
 0.141    7360  99.99   466.9   625.6  0.49  0.48     386   443.4   596.0  0.51  0.50
$$

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

 $TABLE: Cycle    1. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0087   1560   0.845    314   0.733   1874   0.826  0.962  0.9044  0.9336  0.7416  0.8953
  0.0252   2876   0.881    317   0.813   3193   0.874  0.904  0.9508  0.9622  0.9054  0.9559
  0.0417   3763   0.900    317   0.864   4080   0.897  0.942  0.9631  0.9719  0.9312  0.9683
  0.0582   4460   0.888    325   0.815   4785   0.883  1.004  0.9518  0.9668  0.9037  0.9630
  0.0748   5068   0.880    314   0.800   5382   0.875  1.060  0.9440  0.9608  0.9107  0.9566
  0.0913   5647   0.831    329   0.727   5976   0.825  1.065  0.9146  0.9413  0.8350  0.9403
  0.1078   6118   0.781    314   0.672   6432   0.776  0.982  0.8886  0.9176  0.7983  0.9189
  0.1243   6597   0.695    340   0.536   6937   0.687  0.816  0.8397  0.8624  0.7785  0.8829
  0.1408   7060   0.529    309   0.443   7369   0.525  0.509  0.6436  0.7050  0.6144  0.7129
 $$
Resolution limits                    =     47.354     2.590
Number of used reflections           =      46028
Percentage observed                  =    99.9546
Percentage of free reflections       =     5.0480
Overall R factor                     =     0.1779
Free R factor                        =     0.2450
Average Fourier shell correlation    =     0.8970
AverageFree Fourier shell correlation=     0.8707
Overall weighted R factor            =     0.1481
Free weighted R factor               =     0.2066
Overall weighted R2 factor           =     0.1642
Free weighted R2 factor              =     0.2168
Average correlation coefficient      =     0.8983
Overall correlation coefficient      =     0.9575
Free correlation coefficient         =     0.9184
Cruickshanks DPI for coordinate error=     0.5118
DPI based on free R factor           =     0.2935
Overall figure of merit              =     0.7712
ML based su of positional parameters =     0.2409
ML based su of thermal parameters    =    12.1505
-----------------------------------------------------------------------------
 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    327124.28       54866.066       4447274.0      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   4.79999967E-02
 Actual weight    11.736876      is applied to the X-ray term


 function value    3850962.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.009     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =   -0.0489
Partial structure    1: scale =     0.3822, B  =   46.9726
Overall anisotropic scale factors
   B11 =  -1.19 B22 =  -1.56 B33 =   2.74 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1772
Free R factor                        =     0.2438
Average Fourier shell correlation    =     0.9093
AverageFree Fourier shell correlation=     0.8839
Average correlation coefficient      =     0.9019
Overall figure of merit              =     0.7903
-----------------------------------------------------------------------------
 Trying gamma equal   4.19999994E-02
 Gamma decreased to   3.24545428E-02
 fvalues    325742.13       27766.973       3850962.0       4447274.0    


     CGMAT cycle number =      3

 Weight matrix   4.80000041E-02
 Actual weight    11.576001      is applied to the X-ray term


 function value    3795887.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.005     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.1421
Partial structure    1: scale =     0.3824, B  =   47.1712
Overall anisotropic scale factors
   B11 =  -1.17 B22 =  -1.55 B33 =   2.73 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1767
Free R factor                        =     0.2433
Average Fourier shell correlation    =     0.9116
AverageFree Fourier shell correlation=     0.8861
Average correlation coefficient      =     0.9043
Overall figure of merit              =     0.7932
-----------------------------------------------------------------------------
 Trying gamma equal   3.24545428E-02
 Gamma decreased to   2.37768572E-02
 fvalues    325620.25       26506.975       3795887.5       3850962.0    


     CGMAT cycle number =      4

 Weight matrix   4.80000004E-02
 Actual weight    11.517796      is applied to the X-ray term


 function value    3775721.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.1941
Partial structure    1: scale =     0.3825, B  =   47.2626
Overall anisotropic scale factors
   B11 =  -1.16 B22 =  -1.55 B33 =   2.72 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1766
Free R factor                        =     0.2429
Average Fourier shell correlation    =     0.9124
AverageFree Fourier shell correlation=     0.8869
Average correlation coefficient      =     0.9056
Overall figure of merit              =     0.7941
-----------------------------------------------------------------------------
 Trying gamma equal   2.37768572E-02
 Gamma decreased to   1.58880539E-02
 fvalues    325538.84       26231.580       3775721.3       3795887.5    


     CGMAT cycle number =      5

 Weight matrix   4.80000004E-02
 Actual weight    11.505847      is applied to the X-ray term


 function value    3771477.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.2184
Partial structure    1: scale =     0.3824, B  =   47.3151
Overall anisotropic scale factors
   B11 =  -1.16 B22 =  -1.55 B33 =   2.71 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1766
Free R factor                        =     0.2428
Average Fourier shell correlation    =     0.9127
AverageFree Fourier shell correlation=     0.8871
Average correlation coefficient      =     0.9064
Overall figure of merit              =     0.7943
-----------------------------------------------------------------------------
 Trying gamma equal   1.58880539E-02
 Gamma decreased to   8.71641375E-03
 fvalues    325512.38       26182.010       3771477.5       3775721.3    


     CGMAT cycle number =      6

 Weight matrix   4.80000041E-02
 Actual weight    11.483240      is applied to the X-ray term


 function value    3763708.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.2288
Partial structure    1: scale =     0.3825, B  =   47.4276
Overall anisotropic scale factors
   B11 =  -1.15 B22 =  -1.56 B33 =   2.71 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2427
Average Fourier shell correlation    =     0.9129
AverageFree Fourier shell correlation=     0.8874
Average correlation coefficient      =     0.9069
Overall figure of merit              =     0.7947
-----------------------------------------------------------------------------
 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    325480.38       26138.859       3763708.0       3771477.5    


     CGMAT cycle number =      7

 Weight matrix   4.80000004E-02
 Actual weight    11.486070      is applied to the X-ray term


 function value    3764473.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.2263
Partial structure    1: scale =     0.3825, B  =   47.5004
Overall anisotropic scale factors
   B11 =  -1.15 B22 =  -1.56 B33 =   2.70 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2427
Average Fourier shell correlation    =     0.9130
AverageFree Fourier shell correlation=     0.8875
Average correlation coefficient      =     0.9071
Overall figure of merit              =     0.7947
-----------------------------------------------------------------------------
 Trying gamma equal   3.60990353E-02
 Gamma decreased to   2.98757106E-02


 fvalues    325467.75       26115.430       3764424.0       3763708.0    
 fvalues    325467.75       26115.430       3764424.0       3764460.8    


     CGMAT cycle number =      8

 Weight matrix   4.80000041E-02
 Actual weight    11.496061      is applied to the X-ray term


 function value    3767760.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.2315
Partial structure    1: scale =     0.3824, B  =   47.5846
Overall anisotropic scale factors
   B11 =  -1.15 B22 =  -1.56 B33 =   2.70 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2426
Average Fourier shell correlation    =     0.9130
AverageFree Fourier shell correlation=     0.8875
Average correlation coefficient      =     0.9073
Overall figure of merit              =     0.7947
-----------------------------------------------------------------------------
 Trying gamma equal   2.98757106E-02
 Gamma decreased to   2.42181439E-02


 fvalues    325475.13       26103.791       3767744.5       3764460.8    
 fvalues    325475.13       26103.791       3767744.5       3767785.8    


     CGMAT cycle number =      9

 Weight matrix   4.80000041E-02
 Actual weight    11.481750      is applied to the X-ray term


 function value    3762898.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.2230
Partial structure    1: scale =     0.3822, B  =   47.6318
Overall anisotropic scale factors
   B11 =  -1.14 B22 =  -1.56 B33 =   2.70 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2426
Average Fourier shell correlation    =     0.9132
AverageFree Fourier shell correlation=     0.8876
Average correlation coefficient      =     0.9075
Overall figure of merit              =     0.7949
-----------------------------------------------------------------------------
 Trying gamma equal   2.42181439E-02
 Gamma decreased to   1.90749019E-02
 fvalues    325456.22       26091.496       3762898.3       3767785.8    


     CGMAT cycle number =     10

    ****                              VDW outliers                              ****

VDW deviations from the ideal >10.000Sigma or dist <  1.000 will be monitored

A    396 TRP HD1 . - A    398 HIS NE2 . mod.= 0.884 id.= 2.750 dev= -1.87 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
B    396 TRP HD1 . - B    398 HIS NE2 . mod.= 0.800 id.= 2.750 dev= -1.95 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  352
 Maximuum H,K,L                 :    53   80   88
 Minimum acceptable grid spacing:   137  208  232
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   216  320  352
 Maximuum H,K,L                 :    53   80   88
 Minimum acceptable grid spacing:   137  208  232
 Weight matrix   4.79999967E-02
 Actual weight    11.494426      is applied to the X-ray term
Norm of X_ray positional gradient                17.4
Norm of Geom. positional gradient                17.5
Norm of X_ray B-factor gradient                  24.7
Norm of Geom. B-factor gradient                  23.8
Product of X_ray and Geom posit. gradients     -0.159E+08
 Cosine of angle between them                      -0.997
Product of X_ray and Geom B-fact gradients     -0.101E+08
 Cosine of angle between them                      -0.989


Residuals: XRAY=     0.3741E+07 GEOM=     0.2607E+05 TOTAL=     0.3767E+07
 function value    3767005.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.001     0.017
Bond angles  : refined atoms                  12685     1.649     1.702
Bond angles  : others                         18398     1.220     1.594
Torsion angles, period  1. refined             1092     8.011     5.000
Torsion angles, period  2. refined              517    31.868    21.915
Torsion angles, period  3. refined             1292    14.769    15.000
Torsion angles, period  4. refined               63    19.442    15.000
Chiral centres: refined atoms                  1196     0.063     0.200
Planar groups: refined atoms                  10355     0.006     0.020
Planar groups: others                          2034     0.001     0.020
VDW repulsions: refined_atoms                  1752     0.212     0.200
VDW repulsions.others                          7910     0.187     0.200
VDW; torsion: refined_atoms                    4240     0.168     0.200
VDW; torsion.others                            3923     0.076     0.200
HBOND: refined_atoms                            479     0.152     0.200
HBOND.others                                      1     0.115     0.200
Metal-ion: refined_atoms                         12     0.134     0.200
VDW repulsions: symmetry: refined_atoms          19     0.202     0.200
VDW repulsions: symmetry: others                 43     0.171     0.200
HBOND: symmetry: refined_atoms                    6     0.156     0.200
M. chain bond B values: refined atoms          4328     3.079     4.651
M. chain bond B values: others                 4327     3.078     4.650
M. chain angle B values: refined atoms         5426     4.548     6.970
M. chain angle B values: others                5427     4.548     6.971
S. chain bond B values: refined atoms          4896     3.842     5.091
S. chain bond B values: others                 4897     3.842     5.091
S. chain angle B values: refined atoms         7255     5.468     7.577
S. chain angle B values: others                7256     5.467     7.578
Long range B values: refined atoms             9972     7.035    54.589
Long range B values: others                    9897     7.028    54.552
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.2395
Partial structure    1: scale =     0.3821, B  =   47.7173
Overall anisotropic scale factors
   B11 =  -1.14 B22 =  -1.55 B33 =   2.70 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.009    1874  99.64  2922.3  2791.2  0.19  0.19      87  3002.3  2800.3  0.25  0.22
 0.025    3193 100.00  2188.4  2328.9  0.15  0.14     182  2253.9  2372.4  0.22  0.20
 0.042    4080 100.00  2494.4  2585.8  0.12  0.11     215  2522.9  2634.6  0.18  0.17
 0.058    4785 100.00  2420.9  2318.2  0.13  0.11     255  2393.3  2331.4  0.19  0.18
 0.075    5382  99.98  1896.9  1718.6  0.15  0.14     295  1820.3  1633.1  0.22  0.19
 0.091    5976 100.00  1439.4  1266.1  0.18  0.17     302  1456.3  1261.7  0.25  0.23
 0.108    6432 100.00  1042.5   979.2  0.19  0.17     353  1079.6  1025.7  0.27  0.24
 0.124    6937 100.00   711.9   760.9  0.24  0.22     372   720.4   803.5  0.35  0.30
 0.141    7360  99.99   467.6   621.0  0.47  0.45     386   444.1   597.7  0.51  0.49
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0087   1560   0.853    314   0.738   1874   0.834  0.962  0.9083  0.9356  0.7478  0.8950
  0.0252   2876   0.893    317   0.824   3193   0.886  0.904  0.9541  0.9655  0.9064  0.9553
  0.0417   3763   0.912    317   0.876   4080   0.910  0.942  0.9667  0.9750  0.9335  0.9685
  0.0582   4460   0.896    325   0.824   4785   0.891  1.004  0.9545  0.9691  0.9052  0.9629
  0.0748   5068   0.888    314   0.809   5382   0.884  1.060  0.9461  0.9631  0.9096  0.9564
  0.0913   5647   0.842    329   0.742   5976   0.837  1.065  0.9199  0.9451  0.8400  0.9403
  0.1078   6118   0.782    314   0.674   6432   0.777  0.982  0.8898  0.9174  0.8019  0.9184
  0.1243   6597   0.733    340   0.570   6937   0.725  0.828  0.8560  0.8776  0.7857  0.8850
  0.1408   7060   0.606    309   0.507   7369   0.602  0.549  0.7220  0.7816  0.6359  0.7702
 $$
Resolution limits                    =     47.354     2.590
Number of used reflections           =      46028
Percentage observed                  =    99.9546
Percentage of free reflections       =     5.0480
Overall R factor                     =     0.1765
Free R factor                        =     0.2425
Average Fourier shell correlation    =     0.9132
AverageFree Fourier shell correlation=     0.8876
Overall weighted R factor            =     0.1477
Free weighted R factor               =     0.2045
Overall weighted R2 factor           =     0.1643
Free weighted R2 factor              =     0.2152
Average correlation coefficient      =     0.9076
Overall correlation coefficient      =     0.9581
Free correlation coefficient         =     0.9199
Cruickshanks DPI for coordinate error=     0.5078
DPI based on free R factor           =     0.2905
Overall figure of merit              =     0.7949
ML based su of positional parameters =     0.2227
ML based su of thermal parameters    =    11.1307
-----------------------------------------------------------------------------
 Trying gamma equal   1.90749019E-02
 Gamma decreased to   1.43992268E-02


 fvalues    325462.34       26072.688       3766987.3       3762898.3    
 fvalues    325462.34       26072.688       3766987.3       3767075.5    

    ****                              VDW outliers                              ****

VDW deviations from the ideal >10.000Sigma or dist <  1.000 will be monitored

A    396 TRP HD1 . - A    398 HIS NE2 . mod.= 0.886 id.= 2.750 dev= -1.86 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
B    396 TRP HD1 . - B    398 HIS NE2 . mod.= 0.801 id.= 2.750 dev= -1.95 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 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_from2-80A_R00_2-59A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  9225     0.008     0.013
Bond distances: others                         7918     0.001     0.017
Bond angles  : refined atoms                  12685     1.649     1.702
Bond angles  : others                         18398     1.219     1.594
Torsion angles, period  1. refined             1092     8.014     5.000
Torsion angles, period  2. refined              517    31.868    21.915
Torsion angles, period  3. refined             1292    14.756    15.000
Torsion angles, period  4. refined               63    19.416    15.000
Chiral centres: refined atoms                  1196     0.063     0.200
Planar groups: refined atoms                  10355     0.006     0.020
Planar groups: others                          2034     0.001     0.020
VDW repulsions: refined_atoms                  1756     0.212     0.200
VDW repulsions.others                          7921     0.187     0.200
VDW; torsion: refined_atoms                    4242     0.168     0.200
VDW; torsion.others                            3956     0.076     0.200
HBOND: refined_atoms                            477     0.152     0.200
HBOND.others                                      1     0.116     0.200
Metal-ion: refined_atoms                         12     0.134     0.200
VDW repulsions: symmetry: refined_atoms          20     0.197     0.200
VDW repulsions: symmetry: others                 44     0.168     0.200
HBOND: symmetry: refined_atoms                    6     0.155     0.200
M. chain bond B values: refined atoms          4328     3.079     4.649
M. chain bond B values: others                 4327     3.078     4.648
M. chain angle B values: refined atoms         5426     4.547     6.967
M. chain angle B values: others                5427     4.547     6.969
S. chain bond B values: refined atoms          4896     3.843     5.089
S. chain bond B values: others                 4897     3.843     5.089
S. chain angle B values: refined atoms         7255     5.470     7.575
S. chain angle B values: others                7256     5.469     7.575
Long range B values: refined atoms             9975     7.039    54.591
Long range B values: others                    9900     7.033    54.555
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0056, B  =    0.2539
Partial structure    1: scale =     0.3820, B  =   47.7576
Overall anisotropic scale factors
   B11 =  -1.14 B22 =  -1.56 B33 =   2.69 B12 =   0.00 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.009    1874  99.64  2921.9  2792.0  0.19  0.19      87  3001.9  2799.6  0.25  0.22
 0.025    3193 100.00  2188.2  2328.7  0.15  0.14     182  2253.6  2371.9  0.22  0.20
 0.042    4080 100.00  2494.0  2585.8  0.12  0.11     215  2522.6  2634.6  0.18  0.17
 0.058    4785 100.00  2420.6  2318.5  0.13  0.11     255  2393.0  2331.5  0.19  0.17
 0.075    5382  99.98  1896.7  1718.4  0.15  0.14     295  1820.1  1632.7  0.22  0.19
 0.091    5976 100.00  1439.2  1266.3  0.18  0.17     302  1456.1  1261.3  0.25  0.23
 0.108    6432 100.00  1042.3   979.4  0.19  0.17     353  1079.4  1026.1  0.27  0.24
 0.124    6937 100.00   711.8   761.1  0.24  0.22     372   720.3   803.5  0.34  0.30
 0.141    7360  99.99   467.6   620.9  0.47  0.45     386   444.1   597.7  0.51  0.49
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0087   1560   0.854    314   0.739   1874   0.834  0.962  0.9086  0.9358  0.7486  0.8950
  0.0252   2876   0.893    317   0.824   3193   0.886  0.904  0.9538  0.9654  0.9058  0.9553
  0.0417   3763   0.912    317   0.876   4080   0.909  0.942  0.9667  0.9750  0.9335  0.9684
  0.0582   4460   0.896    325   0.824   4785   0.891  1.004  0.9545  0.9691  0.9052  0.9629
  0.0748   5068   0.889    314   0.808   5382   0.884  1.060  0.9461  0.9631  0.9096  0.9563
  0.0913   5647   0.842    329   0.741   5976   0.837  1.065  0.9199  0.9451  0.8402  0.9403
  0.1078   6118   0.782    314   0.674   6432   0.777  0.982  0.8897  0.9174  0.8012  0.9184
  0.1243   6597   0.733    340   0.570   6937   0.725  0.828  0.8560  0.8776  0.7859  0.8850
  0.1408   7060   0.606    309   0.507   7369   0.602  0.549  0.7221  0.7819  0.6357  0.7711
 $$
Resolution limits                    =     47.354     2.590
Number of used reflections           =      46028
Percentage observed                  =    99.9546
Percentage of free reflections       =     5.0480
Overall R factor                     =     0.1765
Free R factor                        =     0.2426
Average Fourier shell correlation    =     0.9132
AverageFree Fourier shell correlation=     0.8876
Overall weighted R factor            =     0.1476
Free weighted R factor               =     0.2046
Overall weighted R2 factor           =     0.1643
Free weighted R2 factor              =     0.2153
Average correlation coefficient      =     0.9078
Overall correlation coefficient      =     0.9581
Free correlation coefficient         =     0.9198
Cruickshanks DPI for coordinate error=     0.5077
DPI based on free R factor           =     0.2906
Overall figure of merit              =     0.7949
ML based su of positional parameters =     0.2227
ML based su of thermal parameters    =    11.1307
-----------------------------------------------------------------------------
  Time in seconds: CPU =       148.29
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1779   0.2450   0.771      327124.   17884.3   0.0077  0.535   1.647  0.920   0.064
       1   0.1772   0.2438   0.790      325742.   17856.1   0.0080  0.552   1.658  0.920   0.066
       2   0.1767   0.2433   0.793      325620.   17853.1   0.0078  0.541   1.649  0.920   0.063
       3   0.1766   0.2429   0.794      325539.   17848.9   0.0077  0.537   1.647  0.919   0.063
       4   0.1766   0.2428   0.794      325512.   17846.8   0.0077  0.536   1.647  0.919   0.063
       5   0.1765   0.2427   0.795      325480.   17845.0   0.0077  0.536   1.647  0.919   0.063
       6   0.1765   0.2427   0.795      325469.   17844.6   0.0077  0.536   1.647  0.919   0.063
       7   0.1765   0.2426   0.795      325473.   17845.0   0.0077  0.536   1.648  0.919   0.063
       8   0.1765   0.2426   0.795      325456.   17844.7   0.0077  0.536   1.648  0.919   0.063
       9   0.1765   0.2425   0.795      325456.   17844.1   0.0077  0.535   1.649  0.919   0.063
      10   0.1765   0.2426   0.795      325448.   17844.1   0.0077  0.536   1.649  0.920   0.063
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1779   0.1765
             R free    0.2450   0.2426
     Rms BondLength    0.0077   0.0077
      Rms BondAngle    1.6474   1.6492
     Rms ChirVolume    0.0637   0.0631
 $$

 Refmac:  End of Refmac_5.8.0258   
Times: User:     222.4s System:    0.9s Elapsed:     3:44