<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: 12:34:19 


 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 2.00     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--- 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  - project_R00_2-10A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - project_R00_2-00A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - poli67_1-9A.mtz
Output reflection file. Logical name - HKLOUT actual file name - project_R00_2-00A.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       0.0500
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    47.3245  2.0000
  Estimated number of reflections :      40320
  Free R exclusion - flag equals:     0
  Auto weighting. An attempt
  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  2.0000

  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 :project_R00_2-10A.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       1483
Number of   all  reflections      30492
--------------------------------------------------------------------------------
 Number of reflections in file      35470
 Number of reflections read          30492

   Current auto weighting coefficient =    7.4995480    

 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  160  176
 Maximuum H,K,L                 :    30   40   48
 Minimum acceptable grid spacing:    71   97  115
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   108  160  176
 Maximuum H,K,L                 :    30   40   48
 Minimum acceptable grid spacing:    71   97  115
 Weight matrix   1.95982382E-02
 Actual weight    7.4995480      is applied to the X-ray term
Norm of X_ray positional gradient                13.0
Norm of Geom. positional gradient                74.1
Norm of X_ray B-factor gradient                  15.7
Norm of Geom. B-factor gradient                  23.3
Product of X_ray and Geom posit. gradients     -0.338E+07
 Cosine of angle between them                      -0.260
Product of X_ray and Geom B-fact gradients     -0.139E+07
 Cosine of angle between them                      -0.845


Residuals: XRAY=     0.8915E+06 GEOM=     0.1481E+05 TOTAL=     0.9064E+06
 function value    906354.63    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.009     0.013
Bond distances: others                         2201     0.034     0.017
Bond angles  : refined atoms                   3054     1.585     1.648
Bond angles  : others                          5121     2.221     1.582
Torsion angles, period  1. refined              265     6.988     5.000
Torsion angles, period  2. refined              135    32.266    22.370
Torsion angles, period  3. refined              475    19.714    15.000
Torsion angles, period  4. refined               19    18.976    15.000
Chiral centres: refined atoms                   284     0.071     0.200
Planar groups: refined atoms                   2462     0.008     0.020
Planar groups: others                           467     0.010     0.020
VDW repulsions: refined_atoms                   506     0.216     0.200
VDW repulsions.others                          1900     0.217     0.200
VDW; torsion: refined_atoms                    1088     0.165     0.200
VDW; torsion.others                            1057     0.074     0.200
HBOND: refined_atoms                             50     0.198     0.200
HBOND.others                                      1     0.006     0.200
VDW repulsions: symmetry: refined_atoms          11     0.194     0.200
VDW repulsions: symmetry: others                 34     0.224     0.200
HBOND: symmetry: refined_atoms                    3     0.110     0.200
M. chain bond B values: refined atoms          1075     6.287     7.055
M. chain bond B values: others                 1074     6.252     7.045
M. chain angle B values: refined atoms         1335     8.601    10.534
M. chain angle B values: others                1336     8.603    10.543
S. chain bond B values: refined atoms          1209     7.161     7.779
S. chain bond B values: others                 1207     7.162     7.771
S. chain angle B values: refined atoms         1719    10.498    11.373
S. chain angle B values: others                1719    10.494    11.373
Long range B values: refined atoms             2581    12.737    80.142
Long range B values: others                    2581    12.749    80.184
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5220, B  =   -1.4426
Partial structure    1: scale =     0.3848, B  =   54.9330
Overall anisotropic scale factors
   B11 =   5.33 B22 =  -1.71 B33 =  -3.62 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    2782  99.45   271.0   268.2  0.21  0.21     125   260.3   259.1  0.30  0.31
 0.075    4806  99.90   155.3   144.2  0.20  0.19     260   157.4   146.5  0.26  0.25
 0.125    6062  99.74    54.2    53.2  0.26  0.22     344    54.0    54.4  0.34  0.31
 0.175    7199  99.91    28.0    26.1  0.36  0.34     331    28.6    27.3  0.39  0.37
 0.225    8050  99.26    19.9    12.5  0.49  0.49     417    19.6    12.0  0.48  0.48
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0254   2157   0.814    625   0.744   2782   0.798  0.924  0.9068  0.9417  0.8477  0.9247
  0.0753   4157   0.825    649   0.739   4806   0.814  0.999  0.9139  0.9350  0.8516  0.9293
  0.1252   5428   0.713    634   0.646   6062   0.706  0.879  0.8350  0.8709  0.7323  0.8830
  0.1751   6547   0.477    652   0.433   7199   0.473  0.641  0.6059  0.6213  0.7121  0.7695
  0.2250   7412   0.272    645   0.249   8057   0.270  0.493  0.2917  0.2860  0.6049  0.5704
 $$
Resolution limits                    =     47.324     2.000
Number of used reflections           =      28906
Percentage observed                  =    99.6360
Percentage of free reflections       =     4.8613
Overall R factor                     =     0.2473
Free R factor                        =     0.3167
Average Fourier shell correlation    =     0.6632
AverageFree Fourier shell correlation=     0.6502
Overall weighted R factor            =     0.2192
Free weighted R factor               =     0.2910
Overall weighted R2 factor           =     0.2329
Free weighted R2 factor              =     0.3146
Average correlation coefficient      =     0.7794
Overall correlation coefficient      =     0.9595
Free correlation coefficient         =     0.9193
Cruickshanks DPI for coordinate error=     0.1713
DPI based on free R factor           =     0.1813
Overall figure of merit              =     0.5531
ML based su of positional parameters =     0.2734
ML based su of thermal parameters    =    11.9642
-----------------------------------------------------------------------------
 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    118879.56       14811.632       906354.63      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   2.04743464E-02
 Actual weight    7.4995480      is applied to the X-ray term


 function value    897867.19    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.006     0.013
Bond distances: others                         2201     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5242, B  =   -0.0149
Partial structure    1: scale =     0.3848, B  =   52.9194
Overall anisotropic scale factors
   B11 =   5.35 B22 =  -1.72 B33 =  -3.63 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2505
Free R factor                        =     0.3154
Average Fourier shell correlation    =     0.6558
AverageFree Fourier shell correlation=     0.6443
Average correlation coefficient      =     0.7790
Overall figure of merit              =     0.5486
-----------------------------------------------------------------------------
 Trying gamma equal   4.19999994E-02
 Gamma decreased to   3.24545428E-02
 fvalues    118750.52       7291.9468       897867.19       906354.63    


     CGMAT cycle number =      3

 Weight matrix   2.02975776E-02
 Actual weight    7.4995480      is applied to the X-ray term


 function value    898001.25    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.007     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5274, B  =    0.0237
Partial structure    1: scale =     0.3844, B  =   52.3959
Overall anisotropic scale factors
   B11 =   5.34 B22 =  -1.71 B33 =  -3.63 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2505
Free R factor                        =     0.3164
Average Fourier shell correlation    =     0.6585
AverageFree Fourier shell correlation=     0.6464
Average correlation coefficient      =     0.7783
Overall figure of merit              =     0.5501
-----------------------------------------------------------------------------
 Trying gamma equal   3.24545428E-02
 Gamma decreased to   2.37768572E-02

 fvalues    118696.09       7232.6709       897399.69       897867.19    


     CGMAT cycle number =      4

 Weight matrix   1.93545613E-02
 Actual weight    7.4995480      is applied to the X-ray term


 function value    898055.44    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.006     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5287, B  =   -0.0806
Partial structure    1: scale =     0.3842, B  =   52.1850
Overall anisotropic scale factors
   B11 =   5.34 B22 =  -1.71 B33 =  -3.63 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2509
Free R factor                        =     0.3164
Average Fourier shell correlation    =     0.6470
AverageFree Fourier shell correlation=     0.6356
Average correlation coefficient      =     0.7780
Overall figure of merit              =     0.5336
-----------------------------------------------------------------------------
 Trying gamma equal   2.37768572E-02
 Gamma decreased to   1.58880539E-02


 fvalues    118716.94       7079.9546       897222.81       897399.69    
 fvalues    118716.94       7079.9546       897222.81       897403.31    


     CGMAT cycle number =      5

 Weight matrix   2.58852635E-02
 Actual weight    9.7494116      is applied to the X-ray term


 function value    1164237.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.006     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5294, B  =   -0.0326
Partial structure    1: scale =     0.3841, B  =   52.0984
Overall anisotropic scale factors
   B11 =   5.34 B22 =  -1.70 B33 =  -3.63 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2511
Free R factor                        =     0.3159
Average Fourier shell correlation    =     0.6516
AverageFree Fourier shell correlation=     0.6400
Average correlation coefficient      =     0.7770
Overall figure of merit              =     0.5419
-----------------------------------------------------------------------------
 Trying gamma equal   1.58880539E-02
 Gamma decreased to   8.71641375E-03


 fvalues    118684.23       7029.0977       1163911.9       897403.31    
 fvalues    118684.23       7029.0977       1163911.9       1164130.5    


     CGMAT cycle number =      6

 Weight matrix   3.39453667E-02
 Actual weight    12.674234      is applied to the X-ray term


 function value    1510723.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.008     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5298, B  =   -0.0424
Partial structure    1: scale =     0.3840, B  =   52.3413
Overall anisotropic scale factors
   B11 =   5.31 B22 =  -1.69 B33 =  -3.62 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2490
Free R factor                        =     0.3158
Average Fourier shell correlation    =     0.6537
AverageFree Fourier shell correlation=     0.6416
Average correlation coefficient      =     0.7784
Overall figure of merit              =     0.5432
-----------------------------------------------------------------------------
 Trying gamma equal   8.71641375E-03
 Gamma decreased to   2.19674082E-03


 fvalues    118581.87       7750.7676       1512022.5       1164130.5    

 fvalues    118581.87       7750.7676       1511862.0       1510685.1    
 fvalues    118581.87       7750.7676       1511862.0       1510685.1    


     CGMAT cycle number =      7

 Weight matrix   3.32373939E-02
 Actual weight    12.674234      is applied to the X-ray term


 function value    1511983.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.008     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5288, B  =   -0.0881
Partial structure    1: scale =     0.3839, B  =   52.7066
Overall anisotropic scale factors
   B11 =   5.27 B22 =  -1.67 B33 =  -3.60 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2484
Free R factor                        =     0.3158
Average Fourier shell correlation    =     0.6521
AverageFree Fourier shell correlation=     0.6406
Average correlation coefficient      =     0.7785
Overall figure of merit              =     0.5374
-----------------------------------------------------------------------------
 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    118587.34       7979.6338       1512034.0       1510685.1    

 fvalues    118587.34       7979.6338       1512112.3       1510983.4    
 fvalues    118587.34       7979.6338       1512112.3       1510983.4    


     CGMAT cycle number =      8

 Weight matrix   3.31965946E-02
 Actual weight    12.674234      is applied to the X-ray term


 function value    1511971.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.008     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5288, B  =   -0.0707
Partial structure    1: scale =     0.3839, B  =   52.6953
Overall anisotropic scale factors
   B11 =   5.26 B22 =  -1.67 B33 =  -3.59 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2482
Free R factor                        =     0.3157
Average Fourier shell correlation    =     0.6521
AverageFree Fourier shell correlation=     0.6405
Average correlation coefficient      =     0.7785
Overall figure of merit              =     0.5371
-----------------------------------------------------------------------------
 Trying gamma equal   2.70900354E-02
 Gamma decreased to   2.14324687E-02

 fvalues    118574.95       8046.6406       1510893.4       1510983.4    


     CGMAT cycle number =      9

 Weight matrix   3.32127064E-02
 Actual weight    12.674234      is applied to the X-ray term


 function value    1512306.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.008     0.013
Bond distances: others                         2201     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5275, B  =   -0.1124
Partial structure    1: scale =     0.3839, B  =   52.7161
Overall anisotropic scale factors
   B11 =   5.25 B22 =  -1.67 B33 =  -3.58 B12 =   0.00 B13 =   0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2481
Free R factor                        =     0.3162
Average Fourier shell correlation    =     0.6527
AverageFree Fourier shell correlation=     0.6410
Average correlation coefficient      =     0.7784
Overall figure of merit              =     0.5375
-----------------------------------------------------------------------------
 Trying gamma equal   2.14324687E-02
 Gamma decreased to   1.62892267E-02


 fvalues    118597.53       8150.0176       1512374.4       1510893.4    

 fvalues    118597.53       8150.0176       1512370.4       1511282.9    
 fvalues    118597.53       8150.0176       1512370.4       1511282.9    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   108  160  176
 Maximuum H,K,L                 :    30   40   48
 Minimum acceptable grid spacing:    71   97  115
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   108  160  176
 Maximuum H,K,L                 :    30   40   48
 Minimum acceptable grid spacing:    71   97  115
 Weight matrix   3.31547372E-02
 Actual weight    12.674234      is applied to the X-ray term
Norm of X_ray positional gradient                23.1
Norm of Geom. positional gradient                20.3
Norm of X_ray B-factor gradient                  28.4
Norm of Geom. B-factor gradient                  24.0
Product of X_ray and Geom posit. gradients     -0.626E+07
 Cosine of angle between them                      -0.996
Product of X_ray and Geom B-fact gradients     -0.305E+07
 Cosine of angle between them                      -0.993


Residuals: XRAY=     0.1504E+07 GEOM=      8173.     TOTAL=     0.1512E+07
 function value    1512153.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.008     0.013
Bond distances: others                         2201     0.001     0.017
Bond angles  : refined atoms                   3054     1.539     1.648
Bond angles  : others                          5121     1.255     1.582
Torsion angles, period  1. refined              265     6.965     5.000
Torsion angles, period  2. refined              135    32.432    22.370
Torsion angles, period  3. refined              475    19.747    15.000
Torsion angles, period  4. refined               19    18.513    15.000
Chiral centres: refined atoms                   284     0.068     0.200
Planar groups: refined atoms                   2462     0.007     0.020
Planar groups: others                           467     0.001     0.020
VDW repulsions: refined_atoms                   516     0.214     0.200
VDW repulsions.others                          1980     0.185     0.200
VDW; torsion: refined_atoms                    1093     0.162     0.200
VDW; torsion.others                            1083     0.085     0.200
HBOND: refined_atoms                             53     0.194     0.200
VDW repulsions: symmetry: refined_atoms          11     0.192     0.200
VDW repulsions: symmetry: others                 35     0.209     0.200
HBOND: symmetry: refined_atoms                    2     0.120     0.200
M. chain bond B values: refined atoms          1075     6.055     6.963
M. chain bond B values: others                 1074     6.044     6.955
M. chain angle B values: refined atoms         1335     8.400    10.394
M. chain angle B values: others                1336     8.401    10.402
S. chain bond B values: refined atoms          1209     6.811     7.692
S. chain bond B values: others                 1207     6.813     7.685
S. chain angle B values: refined atoms         1719    10.151    11.242
S. chain angle B values: others                1719    10.147    11.242
Long range B values: refined atoms             2597    12.523    79.739
Long range B values: others                    2597    12.529    79.781
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5279, B  =   -0.0554
Partial structure    1: scale =     0.3839, B  =   52.6876
Overall anisotropic scale factors
   B11 =   5.25 B22 =  -1.67 B33 =  -3.58 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    2782  99.45   269.9   267.0  0.21  0.21     125   259.3   258.6  0.30  0.31
 0.075    4806  99.90   154.7   143.6  0.20  0.19     260   156.8   145.7  0.26  0.25
 0.125    6062  99.74    54.0    53.0  0.26  0.22     344    53.8    54.2  0.34  0.31
 0.175    7199  99.91    27.9    26.0  0.36  0.34     331    28.5    27.2  0.39  0.36
 0.225    8050  99.26    19.8    12.3  0.49  0.49     417    19.5    11.8  0.48  0.48
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0254   2157   0.826    625   0.753   2782   0.810  0.928  0.9089  0.9434  0.8498  0.9241
  0.0753   4157   0.825    649   0.739   4806   0.814  0.999  0.9147  0.9353  0.8543  0.9300
  0.1252   5428   0.734    634   0.665   6062   0.727  0.888  0.8423  0.8776  0.7250  0.8790
  0.1751   6547   0.410    652   0.376   7199   0.407  0.546  0.5747  0.5924  0.7158  0.7712
  0.2250   7412   0.253    645   0.234   8057   0.251  0.470  0.2757  0.2672  0.6080  0.5685
 $$
Resolution limits                    =     47.324     2.000
Number of used reflections           =      28906
Percentage observed                  =    99.6360
Percentage of free reflections       =     4.8613
Overall R factor                     =     0.2480
Free R factor                        =     0.3156
Average Fourier shell correlation    =     0.6524
AverageFree Fourier shell correlation=     0.6407
Overall weighted R factor            =     0.2198
Free weighted R factor               =     0.2903
Overall weighted R2 factor           =     0.2336
Free weighted R2 factor              =     0.3136
Average correlation coefficient      =     0.7785
Overall correlation coefficient      =     0.9593
Free correlation coefficient         =     0.9202
Cruickshanks DPI for coordinate error=     0.1717
DPI based on free R factor           =     0.1807
Overall figure of merit              =     0.5371
ML based su of positional parameters =     0.2730
ML based su of thermal parameters    =    12.0486
-----------------------------------------------------------------------------
 Trying gamma equal   1.62892267E-02
 Gamma decreased to   1.16135515E-02

 fvalues    118567.10       8172.7891       1510920.0       1511282.9    

 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: project_R00_2-00A.mtz 


-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2284     0.008     0.013
Bond distances: others                         2201     0.001     0.017
Bond angles  : refined atoms                   3054     1.543     1.648
Bond angles  : others                          5121     1.256     1.582
Torsion angles, period  1. refined              265     6.972     5.000
Torsion angles, period  2. refined              135    32.441    22.370
Torsion angles, period  3. refined              475    19.754    15.000
Torsion angles, period  4. refined               19    18.527    15.000
Chiral centres: refined atoms                   284     0.069     0.200
Planar groups: refined atoms                   2462     0.007     0.020
Planar groups: others                           467     0.001     0.020
VDW repulsions: refined_atoms                   515     0.215     0.200
VDW repulsions.others                          1983     0.185     0.200
VDW; torsion: refined_atoms                    1094     0.162     0.200
VDW; torsion.others                            1084     0.085     0.200
HBOND: refined_atoms                             52     0.196     0.200
VDW repulsions: symmetry: refined_atoms          11     0.192     0.200
VDW repulsions: symmetry: others                 35     0.209     0.200
HBOND: symmetry: refined_atoms                    2     0.120     0.200
M. chain bond B values: refined atoms          1075     6.078     6.962
M. chain bond B values: others                 1074     6.067     6.953
M. chain angle B values: refined atoms         1335     8.423    10.392
M. chain angle B values: others                1336     8.423    10.400
S. chain bond B values: refined atoms          1209     6.838     7.692
S. chain bond B values: others                 1207     6.840     7.685
S. chain angle B values: refined atoms         1719    10.182    11.241
S. chain angle B values: others                1719    10.179    11.241
Long range B values: refined atoms             2596    12.552    79.689
Long range B values: others                    2596    12.558    79.730
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.5284, B  =   -0.0585
Partial structure    1: scale =     0.3839, B  =   52.6208
Overall anisotropic scale factors
   B11 =   5.25 B22 =  -1.66 B33 =  -3.58 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    2782  99.45   269.8   267.1  0.21  0.21     125   259.2   258.6  0.30  0.31
 0.075    4806  99.90   154.6   143.6  0.20  0.19     260   156.7   145.7  0.26  0.25
 0.125    6062  99.74    54.0    53.0  0.26  0.22     344    53.8    54.3  0.34  0.32
 0.175    7199  99.91    27.9    26.0  0.36  0.34     331    28.5    27.2  0.39  0.36
 0.225    8050  99.26    19.8    12.3  0.49  0.49     417    19.5    11.9  0.48  0.48
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0254   2157   0.826    625   0.753   2782   0.809  0.928  0.9087  0.9434  0.8492  0.9242
  0.0753   4157   0.825    649   0.739   4806   0.814  0.999  0.9147  0.9354  0.8542  0.9301
  0.1252   5428   0.734    634   0.665   6062   0.727  0.888  0.8423  0.8777  0.7246  0.8791
  0.1751   6547   0.411    652   0.376   7199   0.408  0.546  0.5749  0.5926  0.7155  0.7711
  0.2250   7412   0.254    645   0.235   8057   0.252  0.470  0.2764  0.2679  0.6082  0.5686
 $$
Resolution limits                    =     47.324     2.000
Number of used reflections           =      28906
Percentage observed                  =    99.6360
Percentage of free reflections       =     4.8613
Overall R factor                     =     0.2479
Free R factor                        =     0.3160
Average Fourier shell correlation    =     0.6526
AverageFree Fourier shell correlation=     0.6410
Overall weighted R factor            =     0.2197
Free weighted R factor               =     0.2907
Overall weighted R2 factor           =     0.2334
Free weighted R2 factor              =     0.3140
Average correlation coefficient      =     0.7785
Overall correlation coefficient      =     0.9593
Free correlation coefficient         =     0.9200
Cruickshanks DPI for coordinate error=     0.1717
DPI based on free R factor           =     0.1809
Overall figure of merit              =     0.5374
ML based su of positional parameters =     0.2730
ML based su of thermal parameters    =    12.0486
-----------------------------------------------------------------------------
  Time in seconds: CPU =        44.37
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2473   0.3167   0.553      118880.    6206.4   0.0090  0.624   1.585  0.943   0.071
       1   0.2505   0.3154   0.549      118751.    6200.3   0.0063  0.453   1.467  0.870   0.067
       2   0.2505   0.3164   0.550      118776.    6201.1   0.0066  0.463   1.459  0.866   0.066
       3   0.2509   0.3164   0.534      118804.    6203.0   0.0064  0.452   1.444  0.858   0.065
       4   0.2511   0.3159   0.542      118695.    6198.0   0.0064  0.449   1.434  0.853   0.064
       5   0.2490   0.3158   0.543      118585.    6197.5   0.0078  0.538   1.495  0.890   0.067
       6   0.2484   0.3158   0.537      118666.    6202.1   0.0081  0.564   1.520  0.904   0.068
       7   0.2482   0.3157   0.537      118660.    6202.1   0.0082  0.571   1.527  0.908   0.068
       8   0.2481   0.3162   0.538      118678.    6204.0   0.0084  0.581   1.537  0.914   0.068
       9   0.2480   0.3156   0.537      118664.    6202.8   0.0084  0.583   1.539  0.916   0.068
      10   0.2479   0.3160   0.537      118653.    6202.7   0.0085  0.587   1.543  0.918   0.069
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2473   0.2479
             R free    0.3167   0.3160
     Rms BondLength    0.0090   0.0085
      Rms BondAngle    1.5851   1.5433
     Rms ChirVolume    0.0714   0.0686
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Refmac:  End of Refmac_5.8.0258   
Times: User:      85.8s System:    0.3s Elapsed:     1:30  
</pre>
</html>
<!--SUMMARY_END--></FONT></B>