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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
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 User: maly  Run date: 28/ 5/2020 Run time: 10:58:55 


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

<!--SUMMARY_END--></FONT></B>
 $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--- refi     type REST reso 47.32 2.10     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 5
  Data line--- ncyc 10
  Data line--- weight matrix 0.0600
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: poli67_R.mtz 

 LABIN FP=F_XDSdataset SIGFP=SIGF_XDSdataset FREE=FreeR_flag

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


Input coordinate file.  Logical name - XYZIN actual file name  - poli67_R00_2-20A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - poli67_R00_2-10A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - poli67_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - poli67_R00_2-10A.mtz

Cell from mtz :    58.265    79.758    94.643    90.000    90.000    90.000
Space group from mtz: number -   19; name - P 21 21 21

  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
    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
    Standard sugar links 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:     5       0.0454
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    47.3245  2.1000
  Estimated number of reflections :      34260
  Free R exclusion - flag equals:     0
  Weighting by comparison of trace of matrix
  Weighting parameters   :     0.0600
  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:    47.3245  2.1000

  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
Rigid bond outliers    10.000
Sphericity outliers    10.000
---------------------------------------------------------------

 Input file :poli67_R00_2-20A.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 24624
                with complete description    : 24624
  NUMBER OF MODIFICATIONS                    :    70
  NUMBER OF LINKS                            :    77
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    2286
  Number of residues :     307
  Number of chains   :       3
  I am reading library. Please wait.
                mon_lib.cif
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:24-OCT-17
  --------------------------------
  ATTENTION: atom:OXT  ASN                69  AAA  is missing in the structure
  ATTENTION: atom:OXT  ARG               164  AAA  is missing in the structure
  ATTENTION: atom:OXT  PRO                36  BBB  is missing in the structure
  ATTENTION: atom:OXT  THR                70  BBB  is missing in the structure
  ATTENTION: atom:OXT  ASN               153  BBB  is missing in the structure
  Number of chains                  :       3
  Total number of monomers          :     307
  Number of atoms                   :    4696
  Number of missing atoms           :       5
  Number of rebuilt atoms           :    2331
  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


 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:      4485         0      4485
               Angles:      8175         0      8175
              Chirals:       284         0       284
               Planes:       646         0       646
             Torsions:      2321         0      2321
            Intervals:         0         0         0
--------------------------------------------------------------------------------


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


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

FreeR flag                            0
Number of "free" reflections       1283
Number of   all  reflections      26407
--------------------------------------------------------------------------------
 Number of reflections in file      35470
 Number of reflections read          26407

   Current auto weighting coefficient =    7.7495594    

 mode : HKRF


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


     CGMAT cycle number =      1

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   108  144  168
 Maximuum H,K,L                 :    28   39   46
 Minimum acceptable grid spacing:    68   94  111
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   108  144  168
 Maximuum H,K,L                 :    28   39   46
 Minimum acceptable grid spacing:    68   94  111
 Weight matrix   5.99999987E-02
 Actual weight    21.166683      is applied to the X-ray term
Norm of X_ray positional gradient                33.9
Norm of Geom. positional gradient                77.3
Norm of X_ray B-factor gradient                  36.2
Norm of Geom. B-factor gradient                  30.9
Product of X_ray and Geom posit. gradients     -0.120E+08
 Cosine of angle between them                      -0.340
Product of X_ray and Geom B-fact gradients     -0.399E+07
 Cosine of angle between them                      -0.795


Residuals: XRAY=     0.2237E+07 GEOM=     0.1822E+05 TOTAL=     0.2255E+07
 function value    2255496.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.012     0.013
Bond distances: others                         2201     0.034     0.017
Bond angles  : refined atoms                   3054     1.927     1.648
Bond angles  : others                          5121     2.280     1.582
Torsion angles, period  1. refined              265     7.703     5.000
Torsion angles, period  2. refined              135    33.262    22.370
Torsion angles, period  3. refined              475    20.751    15.000
Torsion angles, period  4. refined               19    20.896    15.000
Chiral centres: refined atoms                   284     0.084     0.200
Planar groups: refined atoms                   2462     0.010     0.020
Planar groups: others                           467     0.013     0.020
VDW repulsions: refined_atoms                   526     0.230     0.200
VDW repulsions.others                          1955     0.226     0.200
VDW; torsion: refined_atoms                    1096     0.172     0.200
VDW; torsion.others                            1034     0.081     0.200
HBOND: refined_atoms                             53     0.183     0.200
HBOND.others                                      1     0.021     0.200
VDW repulsions: symmetry: refined_atoms           7     0.248     0.200
VDW repulsions: symmetry: others                 33     0.241     0.200
HBOND: symmetry: refined_atoms                    2     0.145     0.200
M. chain bond B values: refined atoms          1075     8.007     6.988
M. chain bond B values: others                 1074     8.006     6.979
M. chain angle B values: refined atoms         1335    10.434    10.422
M. chain angle B values: others                1336    10.433    10.432
S. chain bond B values: refined atoms          1209     9.387     7.892
S. chain bond B values: others                 1207     9.384     7.884
S. chain angle B values: refined atoms         1719    13.209    11.447
S. chain angle B values: others                1719    13.205    11.447
Long range B values: refined atoms             2607    15.416    79.745
Long range B values: others                    2607    15.428    79.782
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5377, B  =    0.5742
Partial structure    1: scale =     0.3833, B  =   56.0667
Overall anisotropic scale factors
   B11 =   5.40 B22 =  -1.67 B33 =  -3.72 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1. <Rfactor> v. resln :N:1,6,7,11,12:
:Cycle    1. <Fobs> and <Fc> v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    2431  99.41   274.2   273.6  0.21  0.21     116   255.8   256.7  0.32  0.32
 0.068    4157  99.86   173.1   161.9  0.19  0.18     220   174.1   162.0  0.25  0.24
 0.114    5265  99.71    67.3    62.4  0.24  0.21     282    65.9    63.1  0.33  0.30
 0.159    6203  99.89    32.6    32.0  0.32  0.29     319    34.5    34.9  0.37  0.34
 0.204    7017  99.95    21.8    17.0  0.43  0.42     344    21.3    16.1  0.43  0.43
$$

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

 $TABLE: Cycle    1. FSC and  Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0231   1864   0.813    567   0.745   2431   0.797  0.912  0.9069  0.9442  0.8491  0.9276
  0.0683   3575   0.833    582   0.742   4157   0.820  1.000  0.9194  0.9393  0.8518  0.9310
  0.1136   4683   0.750    582   0.674   5265   0.741  0.944  0.8476  0.8912  0.7488  0.8958
  0.1589   5624   0.580    579   0.534   6203   0.576  0.739  0.7354  0.7354  0.7305  0.8319
  0.2041   6433   0.258    589   0.233   7022   0.256  0.383  0.3395  0.3539  0.6882  0.6427
 $$
Resolution limits                    =     47.324     2.100
Number of used reflections           =      25078
Percentage observed                  =    99.8107
Percentage of free reflections       =     4.8598
Overall R factor                     =     0.2339
Free R factor                        =     0.3107
Average Fourier shell correlation    =     0.7153
AverageFree Fourier shell correlation=     0.7009
Overall weighted R factor            =     0.2115
Free weighted R factor               =     0.2892
Overall weighted R2 factor           =     0.2291
Free weighted R2 factor              =     0.3171
Average correlation coefficient      =     0.8181
Overall correlation coefficient      =     0.9598
Free correlation coefficient         =     0.9164
Cruickshanks DPI for coordinate error=     0.1892
DPI based on free R factor           =     0.2004
Overall figure of merit              =     0.5830
ML based su of positional parameters =     0.2625
ML based su of thermal parameters    =    11.6181
-----------------------------------------------------------------------------
 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    105697.81       18224.045       2255496.0      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   5.99999987E-02
 Actual weight    19.787092      is applied to the X-ray term


 function value    2099112.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5368, B  =   -0.1063
Partial structure    1: scale =     0.3860, B  =   55.6657
Overall anisotropic scale factors
   B11 =   5.30 B22 =  -1.65 B33 =  -3.65 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2332
Free R factor                        =     0.3092
Average Fourier shell correlation    =     0.7198
AverageFree Fourier shell correlation=     0.7059
Average correlation coefficient      =     0.8188
Overall figure of merit              =     0.5865
-----------------------------------------------------------------------------
 Trying gamma equal   4.19999994E-02
 Gamma decreased to   3.24545428E-02
 fvalues    105491.23       11747.610       2099112.3       2255496.0    


     CGMAT cycle number =      3

 Weight matrix   5.99999987E-02
 Actual weight    19.532579      is applied to the X-ray term


 function value    2071684.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5368, B  =   -0.1548
Partial structure    1: scale =     0.3864, B  =   55.3237
Overall anisotropic scale factors
   B11 =   5.27 B22 =  -1.65 B33 =  -3.62 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2325
Free R factor                        =     0.3100
Average Fourier shell correlation    =     0.7236
AverageFree Fourier shell correlation=     0.7091
Average correlation coefficient      =     0.8188
Overall figure of merit              =     0.5892
-----------------------------------------------------------------------------
 Trying gamma equal   3.24545428E-02
 Gamma decreased to   2.37768572E-02
 fvalues    105454.97       11876.947       2071684.5       2099112.3    


     CGMAT cycle number =      4

 Weight matrix   6.00000024E-02
 Actual weight    19.801836      is applied to the X-ray term


 function value    2101082.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5355, B  =   -0.2322
Partial structure    1: scale =     0.3869, B  =   55.5334
Overall anisotropic scale factors
   B11 =   5.25 B22 =  -1.63 B33 =  -3.62 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2324
Free R factor                        =     0.3107
Average Fourier shell correlation    =     0.7196
AverageFree Fourier shell correlation=     0.7050
Average correlation coefficient      =     0.8197
Overall figure of merit              =     0.5855
-----------------------------------------------------------------------------
 Trying gamma equal   2.37768572E-02
 Gamma decreased to   1.58880539E-02


 fvalues    105494.97       11829.770       2100648.0       2071684.5    
 fvalues    105494.97       11829.770       2100648.0       2100824.0    


     CGMAT cycle number =      5

 Weight matrix   5.99999949E-02
 Actual weight    19.730824      is applied to the X-ray term


 function value    2093144.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5361, B  =   -0.2133
Partial structure    1: scale =     0.3878, B  =   55.7199
Overall anisotropic scale factors
   B11 =   5.22 B22 =  -1.60 B33 =  -3.62 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2324
Free R factor                        =     0.3105
Average Fourier shell correlation    =     0.7200
AverageFree Fourier shell correlation=     0.7053
Average correlation coefficient      =     0.8195
Overall figure of merit              =     0.5858
-----------------------------------------------------------------------------
 Trying gamma equal   1.58880539E-02
 Gamma decreased to   8.71641375E-03
 fvalues    105480.13       11934.973       2093144.9       2100824.0    


     CGMAT cycle number =      6

 Weight matrix   5.99999949E-02
 Actual weight    19.540436      is applied to the X-ray term


 function value    2073266.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5337, B  =   -0.2903
Partial structure    1: scale =     0.3880, B  =   55.8927
Overall anisotropic scale factors
   B11 =   5.20 B22 =  -1.59 B33 =  -3.62 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2321
Free R factor                        =     0.3106
Average Fourier shell correlation    =     0.7243
AverageFree Fourier shell correlation=     0.7092
Average correlation coefficient      =     0.8198
Overall figure of merit              =     0.5891
-----------------------------------------------------------------------------
 Trying gamma equal   8.71641375E-03
 Gamma decreased to   2.19674082E-03
 fvalues    105489.91       11947.637       2073266.4       2093144.9    


     CGMAT cycle number =      7

 Weight matrix   5.99999987E-02
 Actual weight    19.732641      is applied to the X-ray term


 function value    2094273.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5330, B  =   -0.2096
Partial structure    1: scale =     0.3880, B  =   55.8974
Overall anisotropic scale factors
   B11 =   5.19 B22 =  -1.58 B33 =  -3.61 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2322
Free R factor                        =     0.3111
Average Fourier shell correlation    =     0.7208
AverageFree Fourier shell correlation=     0.7058
Average correlation coefficient      =     0.8204
Overall figure of merit              =     0.5861
-----------------------------------------------------------------------------
 Trying gamma equal   2.19674082E-03
 Trying gamma equal   3.18316184E-02
 Gamma decreased to   2.59046443E-02


 fvalues    105506.55       11929.721       2094189.3       2073266.4    

 fvalues    105506.55       11929.721       2094132.4       2093852.6    
 fvalues    105506.55       11929.721       2094132.4       2093852.6    


     CGMAT cycle number =      8

 Weight matrix   6.00000024E-02
 Actual weight    19.670147      is applied to the X-ray term


 function value    2087752.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5326, B  =   -0.2529
Partial structure    1: scale =     0.3879, B  =   55.9345
Overall anisotropic scale factors
   B11 =   5.18 B22 =  -1.58 B33 =  -3.60 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2322
Free R factor                        =     0.3109
Average Fourier shell correlation    =     0.7210
AverageFree Fourier shell correlation=     0.7060
Average correlation coefficient      =     0.8203
Overall figure of merit              =     0.5863
-----------------------------------------------------------------------------
 Trying gamma equal   2.59046443E-02
 Gamma decreased to   2.05164850E-02
 fvalues    105531.27       11936.936       2087752.4       2093852.6    


     CGMAT cycle number =      9

 Weight matrix   5.99999987E-02
 Actual weight    19.503366      is applied to the X-ray term


 function value    2069856.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5319, B  =   -0.2591
Partial structure    1: scale =     0.3880, B  =   55.9756
Overall anisotropic scale factors
   B11 =   5.17 B22 =  -1.58 B33 =  -3.59 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2322
Free R factor                        =     0.3108
Average Fourier shell correlation    =     0.7241
AverageFree Fourier shell correlation=     0.7089
Average correlation coefficient      =     0.8202
Overall figure of merit              =     0.5889
-----------------------------------------------------------------------------
 Trying gamma equal   2.05164850E-02
 Gamma decreased to   1.56181585E-02
 fvalues    105515.50       11949.117       2069856.6       2087752.4    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   108  144  168
 Maximuum H,K,L                 :    28   39   46
 Minimum acceptable grid spacing:    68   94  111
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   108  144  168
 Maximuum H,K,L                 :    28   39   46
 Minimum acceptable grid spacing:    68   94  111
 Weight matrix   5.99999987E-02
 Actual weight    19.689955      is applied to the X-ray term
Norm of X_ray positional gradient                32.1
Norm of Geom. positional gradient                31.8
Norm of X_ray B-factor gradient                  31.6
Norm of Geom. B-factor gradient                  32.5
Product of X_ray and Geom posit. gradients     -0.137E+08
 Cosine of angle between them                      -0.998
Product of X_ray and Geom B-fact gradients     -0.456E+07
 Cosine of angle between them                      -0.989


Residuals: XRAY=     0.2078E+07 GEOM=     0.1194E+05 TOTAL=     0.2090E+07
 function value    2090142.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.001     0.017
Bond angles  : refined atoms                   3054     1.970     1.648
Bond angles  : others                          5121     1.398     1.582
Torsion angles, period  1. refined              265     7.790     5.000
Torsion angles, period  2. refined              135    33.272    22.370
Torsion angles, period  3. refined              475    21.154    15.000
Torsion angles, period  4. refined               19    20.939    15.000
Chiral centres: refined atoms                   284     0.087     0.200
Planar groups: refined atoms                   2462     0.010     0.020
Planar groups: others                           467     0.002     0.020
VDW repulsions: refined_atoms                   551     0.237     0.200
VDW repulsions.others                          2066     0.199     0.200
VDW; torsion: refined_atoms                    1094     0.176     0.200
VDW; torsion.others                            1122     0.092     0.200
HBOND: refined_atoms                             56     0.201     0.200
VDW repulsions: symmetry: refined_atoms          11     0.220     0.200
VDW repulsions: symmetry: others                 35     0.233     0.200
HBOND: symmetry: refined_atoms                    2     0.138     0.200
M. chain bond B values: refined atoms          1075     7.844     6.963
M. chain bond B values: others                 1074     7.831     6.955
M. chain angle B values: refined atoms         1335     9.940    10.394
M. chain angle B values: others                1336     9.941    10.402
S. chain bond B values: refined atoms          1209     9.273     7.771
S. chain bond B values: others                 1207     9.278     7.765
S. chain angle B values: refined atoms         1719    12.746    11.313
S. chain angle B values: others                1719    12.743    11.314
Long range B values: refined atoms             2627    14.699    80.202
Long range B values: others                    2626    14.708    80.222
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5313, B  =   -0.2219
Partial structure    1: scale =     0.3880, B  =   55.8495
Overall anisotropic scale factors
   B11 =   5.17 B22 =  -1.58 B33 =  -3.59 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. <Rfactor> v. resln :N:1,6,7,11,12:
:Cycle   10. <Fobs> and <Fc> v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    2431  99.41   275.4   273.8  0.21  0.21     116   256.9   255.3  0.32  0.33
 0.068    4157  99.86   173.9   162.7  0.19  0.18     220   174.8   162.3  0.25  0.24
 0.114    5265  99.71    67.6    63.2  0.24  0.21     282    66.1    63.3  0.33  0.30
 0.159    6203  99.89    32.8    32.1  0.32  0.29     319    34.6    35.0  0.37  0.33
 0.204    7017  99.95    21.9    16.9  0.42  0.42     344    21.4    16.0  0.42  0.42
$$

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

 $TABLE: Cycle   10. FSC and  Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0231   1864   0.826    567   0.754   2431   0.810  0.919  0.9045  0.9462  0.8430  0.9292
  0.0683   3575   0.835    582   0.746   4157   0.822  1.000  0.9206  0.9408  0.8537  0.9323
  0.1136   4683   0.765    582   0.689   5265   0.757  0.953  0.8542  0.8975  0.7583  0.8981
  0.1589   5624   0.575    579   0.531   6203   0.571  0.739  0.7400  0.7369  0.7275  0.8251
  0.2041   6433   0.257    589   0.235   7022   0.255  0.388  0.3488  0.3667  0.6958  0.6533
 $$
Resolution limits                    =     47.324     2.100
Number of used reflections           =      25078
Percentage observed                  =    99.8107
Percentage of free reflections       =     4.8598
Overall R factor                     =     0.2321
Free R factor                        =     0.3106
Average Fourier shell correlation    =     0.7210
AverageFree Fourier shell correlation=     0.7060
Overall weighted R factor            =     0.2096
Free weighted R factor               =     0.2886
Overall weighted R2 factor           =     0.2278
Free weighted R2 factor              =     0.3184
Average correlation coefficient      =     0.8202
Overall correlation coefficient      =     0.9607
Free correlation coefficient         =     0.9152
Cruickshanks DPI for coordinate error=     0.1879
DPI based on free R factor           =     0.2004
Overall figure of merit              =     0.5863
ML based su of positional parameters =     0.2529
ML based su of thermal parameters    =    11.2262
-----------------------------------------------------------------------------
 Trying gamma equal   1.56181585E-02
 Gamma decreased to   1.11651346E-02


 fvalues    105522.00       11944.762       2089841.9       2069856.6    

 fvalues    105522.00       11944.762       2089932.3       2089668.1    
 fvalues    105522.00       11944.762       2089932.3       2089668.1    

 LABOUT FreeR_flag=FreeR_flag F_XDSdataset=F_XDSdataset SIGF_XDSdataset=SIGF_XDSdataset 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: poli67_R00_2-10A.mtz 


-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.013     0.013
Bond distances: others                         2201     0.001     0.017
Bond angles  : refined atoms                   3054     1.971     1.648
Bond angles  : others                          5121     1.398     1.582
Torsion angles, period  1. refined              265     7.792     5.000
Torsion angles, period  2. refined              135    33.258    22.370
Torsion angles, period  3. refined              475    21.160    15.000
Torsion angles, period  4. refined               19    20.903    15.000
Chiral centres: refined atoms                   284     0.087     0.200
Planar groups: refined atoms                   2462     0.010     0.020
Planar groups: others                           467     0.002     0.020
VDW repulsions: refined_atoms                   551     0.237     0.200
VDW repulsions.others                          2068     0.199     0.200
VDW; torsion: refined_atoms                    1094     0.176     0.200
VDW; torsion.others                            1123     0.092     0.200
HBOND: refined_atoms                             56     0.201     0.200
VDW repulsions: symmetry: refined_atoms          11     0.220     0.200
VDW repulsions: symmetry: others                 35     0.233     0.200
HBOND: symmetry: refined_atoms                    2     0.138     0.200
M. chain bond B values: refined atoms          1075     7.845     6.962
M. chain bond B values: others                 1074     7.832     6.954
M. chain angle B values: refined atoms         1335     9.941    10.393
M. chain angle B values: others                1336     9.941    10.401
S. chain bond B values: refined atoms          1209     9.276     7.771
S. chain bond B values: others                 1207     9.280     7.764
S. chain angle B values: refined atoms         1719    12.748    11.312
S. chain angle B values: others                1719    12.745    11.312
Long range B values: refined atoms             2627    14.700    80.192
Long range B values: others                    2626    14.709    80.211
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5307, B  =   -0.2652
Partial structure    1: scale =     0.3880, B  =   55.8854
Overall anisotropic scale factors
   B11 =   5.17 B22 =  -1.58 B33 =  -3.59 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. <Rfactor> v. resln :N:1,6,7,11,12:
:Cycle   11. <Fobs> and <Fc> v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    2431  99.41   275.5   273.9  0.21  0.21     116   257.0   255.3  0.32  0.33
 0.068    4157  99.86   173.9   162.9  0.19  0.18     220   174.9   162.4  0.25  0.24
 0.114    5265  99.71    67.6    63.2  0.24  0.21     282    66.2    63.4  0.33  0.30
 0.159    6203  99.89    32.8    32.2  0.33  0.29     319    34.7    35.0  0.37  0.33
 0.204    7017  99.95    21.9    16.9  0.42  0.42     344    21.4    16.0  0.42  0.42
$$

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

 $TABLE: Cycle   11. FSC and  Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0231   1864   0.826    567   0.754   2431   0.809  0.919  0.9046  0.9462  0.8431  0.9292
  0.0683   3575   0.835    582   0.746   4157   0.822  1.000  0.9206  0.9408  0.8535  0.9323
  0.1136   4683   0.765    582   0.689   5265   0.757  0.953  0.8542  0.8975  0.7581  0.8981
  0.1589   5624   0.575    579   0.532   6203   0.571  0.739  0.7404  0.7373  0.7276  0.8251
  0.2041   6433   0.258    589   0.235   7022   0.256  0.388  0.3496  0.3676  0.6961  0.6532
 $$
Resolution limits                    =     47.324     2.100
Number of used reflections           =      25078
Percentage observed                  =    99.8107
Percentage of free reflections       =     4.8598
Overall R factor                     =     0.2322
Free R factor                        =     0.3107
Average Fourier shell correlation    =     0.7214
AverageFree Fourier shell correlation=     0.7063
Overall weighted R factor            =     0.2096
Free weighted R factor               =     0.2886
Overall weighted R2 factor           =     0.2278
Free weighted R2 factor              =     0.3184
Average correlation coefficient      =     0.8202
Overall correlation coefficient      =     0.9606
Free correlation coefficient         =     0.9152
Cruickshanks DPI for coordinate error=     0.1879
DPI based on free R factor           =     0.2004
Overall figure of merit              =     0.5867
ML based su of positional parameters =     0.2529
ML based su of thermal parameters    =    11.2262
-----------------------------------------------------------------------------
  Time in seconds: CPU =        31.98
             Elapsed =           0.00

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


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS:<Rfactor> 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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2339   0.3107   0.583      105698.    5549.6   0.0123  0.856   1.927  1.139   0.084
       1   0.2332   0.3092   0.587      105491.    5546.2   0.0127  0.881   1.945  1.153   0.085
       2   0.2325   0.3100   0.589      105455.    5547.2   0.0126  0.876   1.958  1.161   0.086
       3   0.2324   0.3107   0.585      105508.    5550.3   0.0126  0.870   1.957  1.159   0.086
       4   0.2324   0.3105   0.586      105480.    5548.7   0.0127  0.878   1.966  1.164   0.087
       5   0.2321   0.3106   0.589      105490.    5549.9   0.0126  0.876   1.969  1.166   0.087
       6   0.2322   0.3111   0.586      105528.    5551.4   0.0126  0.872   1.967  1.163   0.087
       7   0.2322   0.3109   0.586      105531.    5551.8   0.0126  0.873   1.969  1.164   0.087
       8   0.2322   0.3108   0.589      105516.    5551.2   0.0126  0.874   1.970  1.165   0.087
       9   0.2321   0.3106   0.586      105546.    5552.2   0.0126  0.872   1.970  1.165   0.087
      10   0.2322   0.3107   0.587      105555.    5553.0   0.0126  0.873   1.971  1.165   0.087
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2339   0.2322
             R free    0.3107   0.3107
     Rms BondLength    0.0123   0.0126
      Rms BondAngle    1.9267   1.9707
     Rms ChirVolume    0.0838   0.0870
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Refmac:  End of Refmac_5.8.0258   
Times: User:      70.2s System:    0.2s Elapsed:     1:10  
</pre>
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