<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: malyma  Run date: 11/ 3/2021 Run time: 15:54:13 


 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_1-9A.mtz 

 LABIN FP=F_XDSdataset SIGFP=SIGF_XDSdataset FREE=FreeR_flag

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


Input coordinate file.  Logical name - XYZIN actual file name  - poli_R00_2-30A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - poli_R00_2-10A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - poli67_1-9A.mtz
Output reflection file. Logical name - HKLOUT actual file name - poli_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 :poli_R00_2-30A.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   5.99999949E-02
 Actual weight    21.462318      is applied to the X-ray term
Norm of X_ray positional gradient                35.7
Norm of Geom. positional gradient                76.2
Norm of X_ray B-factor gradient                  40.6
Norm of Geom. B-factor gradient                  28.4
Product of X_ray and Geom posit. gradients     -0.118E+08
 Cosine of angle between them                      -0.322
Product of X_ray and Geom B-fact gradients     -0.383E+07
 Cosine of angle between them                      -0.739


Residuals: XRAY=     0.2270E+07 GEOM=     0.1706E+05 TOTAL=     0.2287E+07
 function value    2286703.5    

-------------------------------------------------------------------------------
             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     1.829     1.648
Bond angles  : others                          5121     2.254     1.582
Torsion angles, period  1. refined              265     7.302     5.000
Torsion angles, period  2. refined              135    32.821    22.370
Torsion angles, period  3. refined              475    19.929    15.000
Torsion angles, period  4. refined               19    19.829    15.000
Chiral centres: refined atoms                   284     0.081     0.200
Planar groups: refined atoms                   2462     0.009     0.020
Planar groups: others                           467     0.013     0.020
VDW repulsions: refined_atoms                   502     0.224     0.200
VDW repulsions.others                          1903     0.216     0.200
VDW; torsion: refined_atoms                    1095     0.170     0.200
VDW; torsion.others                            1039     0.078     0.200
HBOND: refined_atoms                             50     0.179     0.200
HBOND.others                                      1     0.002     0.200
VDW repulsions: symmetry: refined_atoms          10     0.198     0.200
VDW repulsions: symmetry: others                 26     0.263     0.200
HBOND: symmetry: refined_atoms                    2     0.147     0.200
M. chain bond B values: refined atoms          1075     7.527     7.055
M. chain bond B values: others                 1074     7.505     7.045
M. chain angle B values: refined atoms         1335    10.021    10.523
M. chain angle B values: others                1336    10.022    10.533
S. chain bond B values: refined atoms          1209     8.789     7.902
S. chain bond B values: others                 1207     8.787     7.893
S. chain angle B values: refined atoms         1719    12.514    11.490
S. chain angle B values: others                1719    12.509    11.490
Long range B values: refined atoms             2584    14.729    79.765
Long range B values: others                    2584    14.743    79.812
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5416, B  =    0.2194
Partial structure    1: scale =     0.3832, B  =   55.1973
Overall anisotropic scale factors
   B11 =   5.60 B22 =  -1.80 B33 =  -3.81 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    2431  99.41   273.5   272.9  0.21  0.22     116   255.2   256.4  0.33  0.33
 0.068    4157  99.86   172.7   161.8  0.19  0.19     220   173.6   162.0  0.25  0.24
 0.114    5265  99.71    67.1    62.3  0.24  0.21     282    65.7    63.0  0.33  0.30
 0.159    6203  99.89    32.5    31.8  0.33  0.29     319    34.4    34.5  0.37  0.33
 0.204    7017  99.95    21.8    16.8  0.43  0.43     344    21.2    16.0  0.44  0.44
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0231   1864   0.811    567   0.742   2431   0.795  0.911  0.9031  0.9427  0.8408  0.9266
  0.0683   3575   0.834    582   0.742   4157   0.821  0.996  0.9199  0.9384  0.8533  0.9276
  0.1136   4683   0.754    582   0.675   5265   0.745  0.947  0.8511  0.8936  0.7508  0.8985
  0.1589   5624   0.575    579   0.531   6203   0.571  0.737  0.7317  0.7296  0.7343  0.8248
  0.2041   6433   0.237    589   0.214   7022   0.235  0.361  0.3152  0.3273  0.6835  0.6372
 $$
Resolution limits                    =     47.324     2.100
Number of used reflections           =      25078
Percentage observed                  =    99.8107
Percentage of free reflections       =     4.8598
Overall R factor                     =     0.2358
Free R factor                        =     0.3129
Average Fourier shell correlation    =     0.7067
AverageFree Fourier shell correlation=     0.6939
Overall weighted R factor            =     0.2131
Free weighted R factor               =     0.2919
Overall weighted R2 factor           =     0.2310
Free weighted R2 factor              =     0.3190
Average correlation coefficient      =     0.8147
Overall correlation coefficient      =     0.9591
Free correlation coefficient         =     0.9143
Cruickshanks DPI for coordinate error=     0.1908
DPI based on free R factor           =     0.2018
Overall figure of merit              =     0.5768
ML based su of positional parameters =     0.2644
ML based su of thermal parameters    =    11.7305
-----------------------------------------------------------------------------
 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    105750.38       17055.191       2286703.5      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   5.99999949E-02
 Actual weight    20.009602      is applied to the X-ray term


 function value    2122068.0    

-------------------------------------------------------------------------------
             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 =     1.5412, B  =   -0.1950
Partial structure    1: scale =     0.3857, B  =   55.6684
Overall anisotropic scale factors
   B11 =   5.41 B22 =  -1.72 B33 =  -3.68 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2343
Free R factor                        =     0.3109
Average Fourier shell correlation    =     0.7140
AverageFree Fourier shell correlation=     0.7010
Average correlation coefficient      =     0.8168
Overall figure of merit              =     0.5817
-----------------------------------------------------------------------------
 Trying gamma equal   4.19999994E-02
 Gamma decreased to   3.24545428E-02
 fvalues    105483.57       11383.854       2122068.0       2286703.5    


     CGMAT cycle number =      3

 Weight matrix   5.99999987E-02
 Actual weight    19.779129      is applied to the X-ray term


 function value    2096473.1    

-------------------------------------------------------------------------------
             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 =     1.5424, B  =   -0.0889
Partial structure    1: scale =     0.3860, B  =   55.1015
Overall anisotropic scale factors
   B11 =   5.36 B22 =  -1.71 B33 =  -3.65 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2334
Free R factor                        =     0.3111
Average Fourier shell correlation    =     0.7174
AverageFree Fourier shell correlation=     0.7036
Average correlation coefficient      =     0.8174
Overall figure of merit              =     0.5839
-----------------------------------------------------------------------------
 Trying gamma equal   3.24545428E-02
 Gamma decreased to   2.37768572E-02
 fvalues    105409.45       11566.109       2096473.1       2122068.0    


     CGMAT cycle number =      4

 Weight matrix   5.99999949E-02
 Actual weight    19.660696      is applied to the X-ray term


 function value    2084865.5    

-------------------------------------------------------------------------------
             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 =     1.5385, B  =   -0.2295
Partial structure    1: scale =     0.3864, B  =   54.9535
Overall anisotropic scale factors
   B11 =   5.32 B22 =  -1.69 B33 =  -3.63 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2330
Free R factor                        =     0.3108
Average Fourier shell correlation    =     0.7200
AverageFree Fourier shell correlation=     0.7057
Average correlation coefficient      =     0.8181
Overall figure of merit              =     0.5855
-----------------------------------------------------------------------------
 Trying gamma equal   2.37768572E-02
 Gamma decreased to   1.58880539E-02
 fvalues    105451.15       11622.496       2084865.5       2096473.1    


     CGMAT cycle number =      5

 Weight matrix   5.99999949E-02
 Actual weight    19.651415      is applied to the X-ray term


 function value    2084012.8    

-------------------------------------------------------------------------------
             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 =     1.5375, B  =   -0.1520
Partial structure    1: scale =     0.3867, B  =   54.7575
Overall anisotropic scale factors
   B11 =   5.30 B22 =  -1.68 B33 =  -3.63 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2328
Free R factor                        =     0.3105
Average Fourier shell correlation    =     0.7210
AverageFree Fourier shell correlation=     0.7065
Average correlation coefficient      =     0.8188
Overall figure of merit              =     0.5861
-----------------------------------------------------------------------------
 Trying gamma equal   1.58880539E-02
 Gamma decreased to   8.71641375E-03
 fvalues    105454.27       11687.265       2084012.8       2084865.5    


     CGMAT cycle number =      6

 Weight matrix   6.00000024E-02
 Actual weight    19.618889      is applied to the X-ray term


 function value    2080579.9    

-------------------------------------------------------------------------------
             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 =     1.5370, B  =   -0.1336
Partial structure    1: scale =     0.3875, B  =   54.8075
Overall anisotropic scale factors
   B11 =   5.28 B22 =  -1.66 B33 =  -3.62 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2325
Free R factor                        =     0.3102
Average Fourier shell correlation    =     0.7222
AverageFree Fourier shell correlation=     0.7075
Average correlation coefficient      =     0.8192
Overall figure of merit              =     0.5867
-----------------------------------------------------------------------------
 Trying gamma equal   8.71641375E-03
 Gamma decreased to   2.19674082E-03
 fvalues    105452.09       11726.966       2080579.9       2084012.8    


     CGMAT cycle number =      7

 Weight matrix   5.99999987E-02
 Actual weight    19.831732      is applied to the X-ray term


 function value    2103662.5    

-------------------------------------------------------------------------------
             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 =     1.5366, B  =   -0.1313
Partial structure    1: scale =     0.3879, B  =   54.8405
Overall anisotropic scale factors
   B11 =   5.26 B22 =  -1.64 B33 =  -3.62 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2323
Free R factor                        =     0.3103
Average Fourier shell correlation    =     0.7182
AverageFree Fourier shell correlation=     0.7037
Average correlation coefficient      =     0.8198
Overall figure of merit              =     0.5833
-----------------------------------------------------------------------------
 Trying gamma equal   2.19674082E-03
 Not converging with gamma equal   2.19674082E-03
 Trying gamma equal   3.33133601E-02
 Gamma decreased to   2.70900354E-02


 fvalues    105455.89       11769.420       2103789.3       2080579.9    

 fvalues    105455.89       11769.420       2103704.3       2103142.5    
 fvalues    105455.89       11769.420       2103704.3       2103142.5    


     CGMAT cycle number =      8

 Weight matrix   5.99999987E-02
 Actual weight    19.827225      is applied to the X-ray term


 function value    2103886.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5348, B  =   -0.1727
Partial structure    1: scale =     0.3884, B  =   55.0833
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                        =     0.3106
Average Fourier shell correlation    =     0.7183
AverageFree Fourier shell correlation=     0.7037
Average correlation coefficient      =     0.8198
Overall figure of merit              =     0.5833
-----------------------------------------------------------------------------
 Trying gamma equal   2.70900354E-02
 Gamma decreased to   2.14324687E-02


 fvalues    105496.74       11785.781       2103694.5       2103142.5    

 fvalues    105496.74       11785.781       2103992.8       2103493.5    
 fvalues    105496.74       11785.781       2103992.8       2103493.5    


     CGMAT cycle number =      9

 Weight matrix   5.99999949E-02
 Actual weight    19.819485      is applied to the X-ray term


 function value    2103196.3    

-------------------------------------------------------------------------------
             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 =     1.5344, B  =   -0.1925
Partial structure    1: scale =     0.3886, B  =   55.0991
Overall anisotropic scale factors
   B11 =   5.24 B22 =  -1.62 B33 =  -3.62 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2323
Free R factor                        =     0.3108
Average Fourier shell correlation    =     0.7184
AverageFree Fourier shell correlation=     0.7038
Average correlation coefficient      =     0.8198
Overall figure of merit              =     0.5834
-----------------------------------------------------------------------------
 Trying gamma equal   2.14324687E-02
 Gamma decreased to   1.62892267E-02
 fvalues    105522.66       11791.531       2103196.3       2103493.5    


     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    19.622972      is applied to the X-ray term
Norm of X_ray positional gradient                32.0
Norm of Geom. positional gradient                32.0
Norm of X_ray B-factor gradient                  31.5
Norm of Geom. B-factor gradient                  32.2
Product of X_ray and Geom posit. gradients     -0.137E+08
 Cosine of angle between them                      -0.997
Product of X_ray and Geom B-fact gradients     -0.451E+07
 Cosine of angle between them                      -0.991


Residuals: XRAY=     0.2070E+07 GEOM=     0.1180E+05 TOTAL=     0.2082E+07
 function value    2082124.0    

-------------------------------------------------------------------------------
             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     1.962     1.648
Bond angles  : others                          5121     1.401     1.582
Torsion angles, period  1. refined              265     7.639     5.000
Torsion angles, period  2. refined              135    32.906    22.370
Torsion angles, period  3. refined              475    20.682    15.000
Torsion angles, period  4. refined               19    20.915    15.000
Chiral centres: refined atoms                   284     0.087     0.200
Planar groups: refined atoms                   2462     0.010     0.020
Planar groups: others                           467     0.001     0.020
VDW repulsions: refined_atoms                   539     0.234     0.200
VDW repulsions.others                          2064     0.195     0.200
VDW; torsion: refined_atoms                    1096     0.175     0.200
VDW; torsion.others                            1116     0.092     0.200
HBOND: refined_atoms                             56     0.196     0.200
VDW repulsions: symmetry: refined_atoms          11     0.217     0.200
VDW repulsions: symmetry: others                 33     0.234     0.200
HBOND: symmetry: refined_atoms                    2     0.146     0.200
M. chain bond B values: refined atoms          1075     7.841     6.975
M. chain bond B values: others                 1074     7.813     6.966
M. chain angle B values: refined atoms         1335     9.954    10.410
M. chain angle B values: others                1336     9.956    10.419
S. chain bond B values: refined atoms          1209     9.174     7.774
S. chain bond B values: others                 1207     9.177     7.766
S. chain angle B values: refined atoms         1719    12.687    11.323
S. chain angle B values: others                1719    12.682    11.323
Long range B values: refined atoms             2619    14.620    79.939
Long range B values: others                    2618    14.631    79.963
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5337, B  =   -0.2026
Partial structure    1: scale =     0.3886, B  =   55.2695
Overall anisotropic scale factors
   B11 =   5.24 B22 =  -1.62 B33 =  -3.62 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    2431  99.41   274.9   273.0  0.20  0.21     116   256.5   256.1  0.32  0.33
 0.068    4157  99.86   173.6   162.6  0.19  0.18     220   174.5   162.1  0.25  0.24
 0.114    5265  99.71    67.5    63.1  0.24  0.21     282    66.0    63.5  0.33  0.30
 0.159    6203  99.89    32.7    32.1  0.33  0.29     319    34.6    34.8  0.37  0.34
 0.204    7017  99.95    21.9    16.8  0.42  0.42     344    21.3    15.9  0.43  0.42
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0231   1864   0.828    567   0.755   2431   0.811  0.920  0.9051  0.9467  0.8440  0.9299
  0.0683   3575   0.833    582   0.743   4157   0.820  0.997  0.9190  0.9395  0.8524  0.9311
  0.1136   4683   0.767    582   0.691   5265   0.759  0.954  0.8568  0.8989  0.7614  0.8990
  0.1589   5624   0.572    579   0.530   6203   0.568  0.738  0.7375  0.7342  0.7278  0.8242
  0.2041   6433   0.260    589   0.238   7022   0.258  0.388  0.3553  0.3736  0.6949  0.6523
 $$
Resolution limits                    =     47.324     2.100
Number of used reflections           =      25078
Percentage observed                  =    99.8107
Percentage of free reflections       =     4.8598
Overall R factor                     =     0.2323
Free R factor                        =     0.3109
Average Fourier shell correlation    =     0.7224
AverageFree Fourier shell correlation=     0.7075
Overall weighted R factor            =     0.2097
Free weighted R factor               =     0.2892
Overall weighted R2 factor           =     0.2275
Free weighted R2 factor              =     0.3170
Average correlation coefficient      =     0.8198
Overall correlation coefficient      =     0.9607
Free correlation coefficient         =     0.9154
Cruickshanks DPI for coordinate error=     0.1880
DPI based on free R factor           =     0.2005
Overall figure of merit              =     0.5866
ML based su of positional parameters =     0.2525
ML based su of thermal parameters    =    11.2023
-----------------------------------------------------------------------------
 Trying gamma equal   1.62892267E-02
 Gamma decreased to   1.16135515E-02
 fvalues    105505.07       11800.848       2082124.0       2103196.3    

 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: poli_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     1.962     1.648
Bond angles  : others                          5121     1.400     1.582
Torsion angles, period  1. refined              265     7.643     5.000
Torsion angles, period  2. refined              135    32.902    22.370
Torsion angles, period  3. refined              475    20.697    15.000
Torsion angles, period  4. refined               19    20.956    15.000
Chiral centres: refined atoms                   284     0.087     0.200
Planar groups: refined atoms                   2462     0.010     0.020
Planar groups: others                           467     0.001     0.020
VDW repulsions: refined_atoms                   539     0.234     0.200
VDW repulsions.others                          2068     0.195     0.200
VDW; torsion: refined_atoms                    1096     0.175     0.200
VDW; torsion.others                            1118     0.091     0.200
HBOND: refined_atoms                             56     0.196     0.200
VDW repulsions: symmetry: refined_atoms          11     0.218     0.200
VDW repulsions: symmetry: others                 33     0.235     0.200
HBOND: symmetry: refined_atoms                    2     0.146     0.200
M. chain bond B values: refined atoms          1075     7.839     6.973
M. chain bond B values: others                 1074     7.812     6.964
M. chain angle B values: refined atoms         1335     9.951    10.408
M. chain angle B values: others                1336     9.953    10.416
S. chain bond B values: refined atoms          1209     9.175     7.773
S. chain bond B values: others                 1207     9.178     7.765
S. chain angle B values: refined atoms         1719    12.686    11.321
S. chain angle B values: others                1719    12.681    11.321
Long range B values: refined atoms             2619    14.622    79.939
Long range B values: others                    2618    14.633    79.963
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5327, B  =   -0.2176
Partial structure    1: scale =     0.3885, B  =   55.3306
Overall anisotropic scale factors
   B11 =   5.23 B22 =  -1.62 B33 =  -3.61 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    2431  99.41   275.1   273.1  0.20  0.21     116   256.7   256.1  0.32  0.33
 0.068    4157  99.86   173.7   162.7  0.19  0.18     220   174.6   162.1  0.25  0.25
 0.114    5265  99.71    67.5    63.1  0.24  0.21     282    66.1    63.5  0.33  0.30
 0.159    6203  99.89    32.7    32.1  0.33  0.29     319    34.6    34.8  0.37  0.34
 0.204    7017  99.95    21.9    16.9  0.42  0.42     344    21.3    16.0  0.42  0.42
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0231   1864   0.828    567   0.755   2431   0.811  0.920  0.9053  0.9467  0.8443  0.9298
  0.0683   3575   0.833    582   0.743   4157   0.820  0.997  0.9188  0.9394  0.8521  0.9311
  0.1136   4683   0.767    582   0.691   5265   0.759  0.954  0.8567  0.8988  0.7611  0.8990
  0.1589   5624   0.571    579   0.529   6203   0.567  0.736  0.7369  0.7337  0.7275  0.8243
  0.2041   6433   0.250    589   0.229   7022   0.248  0.379  0.3428  0.3606  0.6948  0.6524
 $$
Resolution limits                    =     47.324     2.100
Number of used reflections           =      25078
Percentage observed                  =    99.8107
Percentage of free reflections       =     4.8598
Overall R factor                     =     0.2323
Free R factor                        =     0.3110
Average Fourier shell correlation    =     0.7186
AverageFree Fourier shell correlation=     0.7039
Overall weighted R factor            =     0.2096
Free weighted R factor               =     0.2895
Overall weighted R2 factor           =     0.2274
Free weighted R2 factor              =     0.3170
Average correlation coefficient      =     0.8198
Overall correlation coefficient      =     0.9607
Free correlation coefficient         =     0.9154
Cruickshanks DPI for coordinate error=     0.1880
DPI based on free R factor           =     0.2006
Overall figure of merit              =     0.5834
ML based su of positional parameters =     0.2525
ML based su of thermal parameters    =    11.2023
-----------------------------------------------------------------------------
  Time in seconds: CPU =        28.99
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2358   0.3129   0.577      105750.    5546.2   0.0117  0.819   1.829  1.089   0.081
       1   0.2343   0.3109   0.582      105484.    5542.9   0.0129  0.895   1.896  1.131   0.083
       2   0.2334   0.3111   0.584      105409.    5542.0   0.0127  0.882   1.923  1.145   0.085
       3   0.2330   0.3108   0.586      105451.    5545.0   0.0127  0.880   1.936  1.151   0.085
       4   0.2328   0.3105   0.586      105454.    5545.7   0.0127  0.878   1.945  1.155   0.086
       5   0.2325   0.3102   0.587      105452.    5545.6   0.0127  0.878   1.951  1.158   0.086
       6   0.2323   0.3103   0.583      105482.    5547.5   0.0126  0.878   1.958  1.161   0.087
       7   0.2324   0.3106   0.583      105517.    5549.3   0.0127  0.879   1.960  1.162   0.087
       8   0.2323   0.3108   0.583      105523.    5549.9   0.0127  0.879   1.961  1.162   0.087
       9   0.2323   0.3109   0.587      105505.    5549.4   0.0127  0.879   1.962  1.163   0.087
      10   0.2323   0.3110   0.583      105553.    5551.6   0.0127  0.879   1.962  1.163   0.087
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2358   0.2323
             R free    0.3129   0.3110
     Rms BondLength    0.0117   0.0127
      Rms BondAngle    1.8295   1.9620
     Rms ChirVolume    0.0809   0.0868
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Refmac:  End of Refmac_5.8.0258   
Times: User:      70.7s System:    0.3s Elapsed:     1:17  
</pre>
</html>
<!--SUMMARY_END--></FONT></B>