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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 12:17:19 


 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.


 $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 42.68 1.05     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 11
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

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

 LABIN FP=FP SIGFP=SIGFP FREE=FREE

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


Input coordinate file.  Logical name - XYZIN actual file name  - EP_R00_1-10A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - EP_R00_1-05A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - EP_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - EP_R00_1-05A.mtz

Cell from mtz :    45.203    73.097    52.573    90.000   109.248    90.000
Space group from mtz: number -    4; name - P 1 21 1

  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:    11       0.0825
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    42.6836  1.0500
  Estimated number of reflections :     219912
  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:    42.6836  1.0500

  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 :EP_R00_1-10A.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    :    2459
  Number of residues :     330
  Number of chains   :       1
  I am reading library. Please wait.
                mon_lib.cif
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:26-MAY-20
  --------------------------------
  ATTENTION: atom:CE   LYS                63  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS                63  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               110  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               110  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               142  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               149  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               243  AAA  is missing in the structure
  ATTENTION: atom:OXT  ALA               328  AAA  is missing in the structure
  Number of chains                  :       1
  Total number of monomers          :     330
  Number of atoms                   :    4853
  Number of missing atoms           :       7
  Number of rebuilt atoms           :    2344
  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:      4719         0      4719
               Angles:      8613         0      8613
              Chirals:       376         0       376
               Planes:       786         0       786
             Torsions:      2619         0      2619
            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       7452
Number of   all  reflections     149517
--------------------------------------------------------------------------------
 Number of reflections in file     149916
 Number of reflections read         149517

   Current auto weighting coefficient =    5.1273036    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                              VDW outliers                              ****

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

A    328 ALA C   . - A    329 SER H   B mod.= 0.896 id.= 2.950 dev= -2.05 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   140  224  160
 Maximuum H,K,L                 :    44   70   51
 Minimum acceptable grid spacing:    92  149  107
 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   140  224  160
 Maximuum H,K,L                 :    44   70   51
 Minimum acceptable grid spacing:    92  149  107
 Weight matrix   0.16987124    
 Actual weight    5.1273036      is applied to the X-ray term
Norm of X_ray positional gradient                105.
Norm of Geom. positional gradient                95.7
Norm of X_ray B-factor gradient                  159.
Norm of Geom. B-factor gradient                 0.181E+04
Product of X_ray and Geom posit. gradients     -0.468E+08
 Cosine of angle between them                      -0.334
Product of X_ray and Geom B-fact gradients     -0.218E+07
 Cosine of angle between them                      -0.000


Residuals: XRAY=     0.2586E+07 GEOM=     0.2248E+05 TOTAL=     0.2609E+07
 function value    2608952.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.013     0.013
Bond distances: others                         2186     0.038     0.017
Bond angles  : refined atoms                   3498     1.740     1.637
Bond angles  : others                          5115     2.529     1.563
Torsion angles, period  1. refined              363     7.115     5.000
Torsion angles, period  2. refined               86    29.751    25.000
Torsion angles, period  3. refined              342    10.486    15.000
Torsion angles, period  4. refined                1    15.613    15.000
Chiral centres: refined atoms                   376     0.082     0.200
Planar groups: refined atoms                   2955     0.012     0.020
Planar groups: others                           524     0.019     0.020
VDW repulsions: refined_atoms                   421     0.235     0.200
VDW repulsions.others                          1897     0.226     0.200
VDW; torsion: refined_atoms                    1271     0.170     0.200
VDW; torsion.others                            1030     0.078     0.200
HBOND: refined_atoms                             42     0.108     0.200
VDW repulsions: symmetry: refined_atoms           2     0.083     0.200
VDW repulsions: symmetry: others                 28     0.149     0.200
HBOND: symmetry: refined_atoms                    3     0.035     0.200
M. chain bond B values: refined atoms          1369     1.723     1.516
M. chain bond B values: others                 1368     1.725  9781.763
M. chain angle B values: refined atoms         1719     2.066     2.295
M. chain angle B values: others                1720     2.066    12.946
S. chain bond B values: refined atoms          1164     2.210     1.644
S. chain bond B values: others                 1164     2.210**********
S. chain angle B values: refined atoms         1765     2.429     2.413
S. chain angle B values: others                1765     2.429     2.412
Long range B values: refined atoms             2661     2.454    18.244
Long range B values: others                    2662     2.455    18.245
Rigid bond restraints                          2533     7.835     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0494, B  =    0.4757
Partial structure    1: scale =     0.5076, B  =   38.5494
Overall anisotropic scale factors
   B11 =   1.97 B22 =   0.20 B33 =  -1.92 B12 =  -0.00 B13 =   0.32 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.042    3994  99.57   279.6   280.5  0.22  0.23     212   268.1   277.3  0.24  0.25
 0.124    7146  99.17   168.3   159.7  0.22  0.21     376   165.8   160.5  0.25  0.24
 0.206    9127  98.52   109.3   103.4  0.21  0.19     479   107.7   104.8  0.28  0.26
 0.288   10720  98.10    68.5    63.5  0.20  0.18     565    67.8    63.2  0.24  0.23
 0.371   12083  97.40    42.1    38.4  0.22  0.20     633    42.7    40.2  0.28  0.26
 0.453   13142  96.45    30.6    27.4  0.26  0.25     713    30.8    27.5  0.30  0.29
 0.535   14269  95.89    22.8    20.7  0.33  0.33     729    22.9    20.8  0.33  0.33
 0.617   15171  95.11    18.3    16.4  0.37  0.38     801    18.3    16.6  0.37  0.37
 0.700   15939  94.28    15.1    13.5  0.41  0.42     892    15.2    13.2  0.40  0.41
 0.782   16447  91.28    12.4    10.9  0.43  0.44     815    12.5    11.0  0.44  0.45
 0.864   11752  62.56     9.3     8.1  0.47  0.48     628     9.4     8.1  0.47  0.49
$$

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

 $TABLE: Cycle    1. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0417   3728   0.868    266   0.752   3994   0.860  0.949  0.9356  0.9451  0.8624  0.8582
  0.1239   6875   0.829    271   0.703   7146   0.824  0.994  0.9222  0.9289  0.8554  0.8865
  0.2062   8864   0.786    263   0.632   9127   0.781  1.009  0.9043  0.9259  0.7853  0.8848
  0.2884  10452   0.765    268   0.623  10720   0.762  1.010  0.9141  0.9366  0.8395  0.9124
  0.3707  11812   0.687    271   0.562  12083   0.684  0.967  0.8917  0.9154  0.7728  0.8739
  0.4529  12870   0.618    272   0.526  13142   0.616  0.922  0.8705  0.8951  0.7277  0.8234
  0.5352  13983   0.514    286   0.430  14269   0.512  0.760  0.7926  0.8279  0.6114  0.6744
  0.6174  14901   0.446    270   0.359  15171   0.444  0.668  0.7629  0.7694  0.4635  0.5045
  0.6996  15676   0.370    263   0.298  15939   0.369  0.563  0.6956  0.7047  0.4145  0.3168
  0.7819  16173   0.295    274   0.250  16447   0.294  0.496  0.6562  0.6500  0.2159  0.2145
  0.8641  11650   0.316    102   0.262  11752   0.315  0.469  0.6449  0.6416  0.0886  0.0799
 $$
Resolution limits                    =     42.684     1.051
Number of used reflections           =     129790
Percentage observed                  =    91.3823
Percentage of free reflections       =     5.0083
Overall R factor                     =     0.2495
Free R factor                        =     0.2833
Average Fourier shell correlation    =     0.8065
AverageFree Fourier shell correlation=     0.7934
Overall weighted R factor            =     0.2370
Free weighted R factor               =     0.2701
Overall weighted R2 factor           =     0.2968
Free weighted R2 factor              =     0.2844
Average correlation coefficient      =     0.5840
Overall correlation coefficient      =     0.9536
Free correlation coefficient         =     0.9431
Cruickshanks DPI for coordinate error=     0.0415
DPI based on free R factor           =     0.0430
Overall figure of merit              =     0.5351
ML based su of positional parameters =     0.0762
ML based su of thermal parameters    =     4.1044
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    504450.63       22481.314       2608952.8      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.15309507    
 Actual weight    5.1273036      is applied to the X-ray term


 function value    2702308.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.015     0.013
Bond distances: others                         2186     0.019     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0488, B  =   -0.4073
Partial structure    1: scale =     0.5078, B  =   40.1108
Overall anisotropic scale factors
   B11 =   2.42 B22 =   0.09 B33 =  -2.22 B12 =  -0.00 B13 =   0.36 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2459
Free R factor                        =     0.2822
Average Fourier shell correlation    =     0.8290
AverageFree Fourier shell correlation=     0.8082
Average correlation coefficient      =     0.5997
Overall figure of merit              =     0.5150
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02


 fvalues    525279.88       16391.203       2780470.5       2608952.8    

 fvalues    525279.88       16391.203       2728788.5       2709660.8    
 fvalues    525279.88       16391.203       2728788.5       2709660.8    


     CGMAT cycle number =      3

 Weight matrix   0.13941215    
 Actual weight    4.6611848      is applied to the X-ray term


 function value    2468933.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.015     0.013
Bond distances: others                         2186     0.017     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0488, B  =   -0.5944
Partial structure    1: scale =     0.5072, B  =   40.3639
Overall anisotropic scale factors
   B11 =   2.51 B22 =   0.06 B33 =  -2.27 B12 =  -0.00 B13 =   0.36 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2454
Free R factor                        =     0.2807
Average Fourier shell correlation    =     0.8345
AverageFree Fourier shell correlation=     0.8145
Average correlation coefficient      =     0.6009
Overall figure of merit              =     0.5148
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    526147.00       16465.004       2468933.5       2709660.8    


     CGMAT cycle number =      4

 Weight matrix   0.12147205    
 Actual weight    4.2374406      is applied to the X-ray term


 function value    2270393.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.015     0.013
Bond distances: others                         2186     0.014     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0486, B  =   -0.8828
Partial structure    1: scale =     0.5074, B  =   40.7163
Overall anisotropic scale factors
   B11 =   2.65 B22 =   0.01 B33 =  -2.34 B12 =  -0.00 B13 =   0.36 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2453
Free R factor                        =     0.2808
Average Fourier shell correlation    =     0.8397
AverageFree Fourier shell correlation=     0.8183
Average correlation coefficient      =     0.6007
Overall figure of merit              =     0.5095
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    531845.38       16729.781       2270393.0       2468933.5    


     CGMAT cycle number =      5

 Weight matrix   0.10585861    
 Actual weight    3.8522186      is applied to the X-ray term


 function value    2089598.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.016     0.013
Bond distances: others                         2186     0.011     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0484, B  =   -1.1819
Partial structure    1: scale =     0.5064, B  =   40.9729
Overall anisotropic scale factors
   B11 =   2.76 B22 =  -0.03 B33 =  -2.40 B12 =  -0.00 B13 =   0.36 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2461
Free R factor                        =     0.2806
Average Fourier shell correlation    =     0.8425
AverageFree Fourier shell correlation=     0.8216
Average correlation coefficient      =     0.5996
Overall figure of merit              =     0.5040
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    537960.75       17256.271       2089598.6       2270393.0    


     CGMAT cycle number =      6

 Weight matrix   9.30065662E-02
 Actual weight    3.5020168      is applied to the X-ray term


 function value    1919213.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.016     0.013
Bond distances: others                         2186     0.009     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0484, B  =   -1.4540
Partial structure    1: scale =     0.5065, B  =   41.2261
Overall anisotropic scale factors
   B11 =   2.86 B22 =  -0.07 B33 =  -2.44 B12 =  -0.00 B13 =   0.35 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2469
Free R factor                        =     0.2812
Average Fourier shell correlation    =     0.8450
AverageFree Fourier shell correlation=     0.8230
Average correlation coefficient      =     0.5978
Overall figure of merit              =     0.4994
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    542971.44       17718.801       1919213.9       2089598.6    


     CGMAT cycle number =      7

 Weight matrix   8.02475438E-02
 Actual weight    3.1836514      is applied to the X-ray term


 function value    1765669.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.016     0.013
Bond distances: others                         2186     0.007     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0483, B  =   -1.7410
Partial structure    1: scale =     0.5058, B  =   41.3934
Overall anisotropic scale factors
   B11 =   2.95 B22 =  -0.11 B33 =  -2.47 B12 =  -0.00 B13 =   0.34 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2482
Free R factor                        =     0.2818
Average Fourier shell correlation    =     0.8466
AverageFree Fourier shell correlation=     0.8246
Average correlation coefficient      =     0.5952
Overall figure of merit              =     0.4934
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    548775.69       18558.662       1765669.1       1919213.9    


     CGMAT cycle number =      8

 Weight matrix   6.99941665E-02
 Actual weight    2.8942285      is applied to the X-ray term


 function value    1622330.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.016     0.013
Bond distances: others                         2186     0.008     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0483, B  =   -2.0273
Partial structure    1: scale =     0.5045, B  =   41.4952
Overall anisotropic scale factors
   B11 =   3.04 B22 =  -0.15 B33 =  -2.49 B12 =   0.00 B13 =   0.31 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2502
Free R factor                        =     0.2825
Average Fourier shell correlation    =     0.8476
AverageFree Fourier shell correlation=     0.8246
Average correlation coefficient      =     0.5914
Overall figure of merit              =     0.4883
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02
 fvalues    553959.75       19044.516       1622330.6       1765669.1    


     CGMAT cycle number =      9

 Weight matrix   6.28385097E-02
 Actual weight    2.6311166      is applied to the X-ray term


 function value    1482893.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.017     0.013
Bond distances: others                         2186     0.005     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0484, B  =   -2.2206
Partial structure    1: scale =     0.5046, B  =   41.5507
Overall anisotropic scale factors
   B11 =   3.08 B22 =  -0.19 B33 =  -2.49 B12 =   0.00 B13 =   0.29 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2511
Free R factor                        =     0.2833
Average Fourier shell correlation    =     0.8490
AverageFree Fourier shell correlation=     0.8266
Average correlation coefficient      =     0.5891
Overall figure of merit              =     0.4866
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    555926.06       20187.100       1482893.4       1622330.6    


     CGMAT cycle number =     10

    ****                         Bond distance outliers                         ****

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

A    284 SER C   . - A    285 THR N   . mod.= 1.619 id.= 1.337 dev= -0.282 sig.= 0.011

    ****                          Rigid bond outliers                           ****

Rigid bond differences >  10.00Sigma will be monitored
A    142 LYS CE    - A    142 LYS CD     Delta  = 38.214 Sigma=  3.000 Dist=  1.516
A    153 ASP O     - A    153 ASP C      Delta  = 59.042 Sigma=  3.000 Dist=  1.282
A    240 SER OG  A - A    240 SER CB  A  Delta  = 33.615 Sigma=  3.000 Dist=  1.422

 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   140  224  160
 Maximuum H,K,L                 :    44   70   51
 Minimum acceptable grid spacing:    92  149  107
 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   140  224  160
 Maximuum H,K,L                 :    44   70   51
 Minimum acceptable grid spacing:    92  149  107
 Weight matrix   5.62191606E-02
 Actual weight    2.3919241      is applied to the X-ray term
Norm of X_ray positional gradient                71.2
Norm of Geom. positional gradient                70.6
Norm of X_ray B-factor gradient                  91.2
Norm of Geom. B-factor gradient                 0.111E+04
Product of X_ray and Geom posit. gradients     -0.350E+08
 Cosine of angle between them                      -0.500
Product of X_ray and Geom B-fact gradients      0.578E+08
 Cosine of angle between them                       0.034


Residuals: XRAY=     0.1332E+07 GEOM=     0.2019E+05 TOTAL=     0.1352E+07
 function value    1352302.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.016     0.013
Bond distances: others                         2186     0.005     0.017
Bond angles  : refined atoms                   3498     1.962     1.637
Bond angles  : others                          5115     1.612     1.563
Torsion angles, period  1. refined              363     7.278     5.000
Torsion angles, period  2. refined               86    29.435    25.000
Torsion angles, period  3. refined              342    10.591    15.000
Torsion angles, period  4. refined                1    18.691    15.000
Chiral centres: refined atoms                   376     0.100     0.200
Planar groups: refined atoms                   2955     0.014     0.020
Planar groups: others                           524     0.003     0.020
VDW repulsions: refined_atoms                   415     0.240     0.200
VDW repulsions.others                          1954     0.197     0.200
VDW; torsion: refined_atoms                    1271     0.172     0.200
VDW; torsion.others                            1095     0.084     0.200
HBOND: refined_atoms                             39     0.108     0.200
VDW repulsions: symmetry: refined_atoms           4     0.082     0.200
VDW repulsions: symmetry: others                 29     0.163     0.200
HBOND: symmetry: refined_atoms                    2     0.038     0.200
M. chain bond B values: refined atoms          1369     2.066     1.749
M. chain bond B values: others                 1368     2.064 11782.232
M. chain angle B values: refined atoms         1719     2.367     2.647
M. chain angle B values: others                1720     2.368    15.712
S. chain bond B values: refined atoms          1164     2.422     1.878
S. chain bond B values: others                 1164     2.422**********
S. chain angle B values: refined atoms         1765     2.487     2.765
S. chain angle B values: others                1765     2.487     2.764
Long range B values: refined atoms             2648     2.521    20.759
Long range B values: others                    2649     2.521    20.758
Rigid bond restraints                          2533    20.629     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0484, B  =   -2.3874
Partial structure    1: scale =     0.5040, B  =   41.4702
Overall anisotropic scale factors
   B11 =   3.13 B22 =  -0.22 B33 =  -2.49 B12 =   0.00 B13 =   0.27 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.042    3994  99.57   285.7   284.0  0.21  0.23     212   274.0   280.3  0.23  0.24
 0.124    7146  99.17   172.0   163.2  0.22  0.21     376   169.5   162.6  0.25  0.24
 0.206    9127  98.52   111.8   106.7  0.22  0.21     479   110.1   107.8  0.28  0.26
 0.288   10720  98.10    70.0    65.8  0.21  0.19     565    69.3    65.5  0.25  0.23
 0.371   12083  97.40    43.0    39.6  0.23  0.21     633    43.7    41.0  0.28  0.26
 0.453   13142  96.45    31.3    28.1  0.26  0.26     713    31.5    28.0  0.29  0.28
 0.535   14269  95.89    23.3    20.9  0.32  0.32     729    23.4    21.1  0.32  0.32
 0.617   15171  95.11    18.7    16.4  0.36  0.36     801    18.8    16.5  0.37  0.37
 0.700   15939  94.28    15.4    13.4  0.40  0.40     892    15.5    13.2  0.40  0.41
 0.782   16447  91.28    12.7    10.8  0.42  0.43     815    12.8    10.7  0.43  0.44
 0.864   11752  62.56     9.5     8.2  0.45  0.46     628     9.6     8.0  0.45  0.47
$$

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

 $TABLE: Cycle   10. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0417   3728   0.877    266   0.781   3994   0.871  0.959  0.9383  0.9491  0.8608  0.8616
  0.1239   6875   0.823    271   0.706   7146   0.819  0.994  0.9243  0.9298  0.8555  0.8841
  0.2062   8864   0.766    263   0.652   9127   0.763  1.003  0.9108  0.9263  0.7896  0.8676
  0.2884  10452   0.721    268   0.591  10720   0.718  1.002  0.9161  0.9375  0.8360  0.8937
  0.3707  11812   0.616    271   0.546  12083   0.615  0.970  0.8961  0.9239  0.7621  0.8551
  0.4529  12870   0.530    272   0.497  13142   0.530  0.941  0.8904  0.9151  0.7371  0.8076
  0.5352  13983   0.414    286   0.392  14269   0.413  0.776  0.8143  0.8620  0.6040  0.6729
  0.6174  14901   0.369    270   0.338  15171   0.369  0.693  0.8161  0.8286  0.4690  0.5313
  0.6996  15676   0.340    263   0.314  15939   0.340  0.627  0.7755  0.7925  0.4086  0.3299
  0.7819  16173   0.266    274   0.274  16447   0.266  0.566  0.7288  0.7458  0.2043  0.2246
  0.8641  11650   0.299    102   0.271  11752   0.299  0.551  0.6968  0.7232  0.0980  0.1003
 $$
Resolution limits                    =     42.684     1.051
Number of used reflections           =     129790
Percentage observed                  =    91.3823
Percentage of free reflections       =     5.0083
Overall R factor                     =     0.2525
Free R factor                        =     0.2828
Average Fourier shell correlation    =     0.8506
AverageFree Fourier shell correlation=     0.8290
Overall weighted R factor            =     0.2393
Free weighted R factor               =     0.2690
Overall weighted R2 factor           =     0.2921
Free weighted R2 factor              =     0.2825
Average correlation coefficient      =     0.5855
Overall correlation coefficient      =     0.9529
Free correlation coefficient         =     0.9433
Cruickshanks DPI for coordinate error=     0.0421
DPI based on free R factor           =     0.0429
Overall figure of merit              =     0.4868
ML based su of positional parameters =     0.0904
ML based su of thermal parameters    =     5.0083
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    556921.25       20188.609       1352302.0       1482893.4    

    ****                         Bond distance outliers                         ****

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

A    284 SER C   . - A    285 THR N   . mod.= 1.601 id.= 1.337 dev= -0.264 sig.= 0.011

    ****                          Rigid bond outliers                           ****

Rigid bond differences >  10.00Sigma will be monitored
A    142 LYS CE    - A    142 LYS CD     Delta  = 41.591 Sigma=  3.000 Dist=  1.516
A    153 ASP O     - A    153 ASP C      Delta  = 69.147 Sigma=  3.000 Dist=  1.270
A    240 SER OG  A - A    240 SER CB  A  Delta  = 36.643 Sigma=  3.000 Dist=  1.421

 LABOUT FREE=FREE FP=FP SIGFP=SIGFP FC=FC PHIC=PHIC FC_ALL=FC_ALL PHIC_ALL=PHIC_ALL FWT=FWT PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM FC_ALL_LS=FC_ALL_LS PHIC_ALL_LS=PHIC_ALL_LS
         -42          15          16  0.95153493      2.33281776E-02  0.95152813    
         -41          21          15  0.95154077      2.33281776E-02  0.95152813    
         -35          18          38  0.95153409      2.33281776E-02  0.95152813    
         -29          36          36  0.95154256      2.33281776E-02  0.95152813    
         -16          41          40  0.95154083      2.33281776E-02  0.95152813    
           1          13          46  0.95153463      2.33281776E-02  0.95152813    
           3          31          41  0.95154101      2.33281776E-02  0.95152813    
           3          62          20  0.95152897      2.33281776E-02  0.95152813    
           8          43          33  0.95152891      2.33281776E-02  0.95152813    
          12          53          23  0.95153713      2.33281776E-02  0.95152813    
          30          31          15  0.95153546      2.33281776E-02  0.95152813    
          31          16          19  0.95154572      2.33281776E-02  0.95152813    
          35           2          14  0.95154595      2.33281776E-02  0.95152813    

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: EP_R00_1-05A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.016     0.013
Bond distances: others                         2186     0.005     0.017
Bond angles  : refined atoms                   3498     1.939     1.637
Bond angles  : others                          5115     1.607     1.563
Torsion angles, period  1. refined              363     7.249     5.000
Torsion angles, period  2. refined               86    29.353    25.000
Torsion angles, period  3. refined              342    10.542    15.000
Torsion angles, period  4. refined                1    18.011    15.000
Chiral centres: refined atoms                   376     0.099     0.200
Planar groups: refined atoms                   2955     0.014     0.020
Planar groups: others                           524     0.003     0.020
VDW repulsions: refined_atoms                   423     0.238     0.200
VDW repulsions.others                          1954     0.198     0.200
VDW; torsion: refined_atoms                    1278     0.171     0.200
VDW; torsion.others                            1103     0.084     0.200
HBOND: refined_atoms                             37     0.122     0.200
VDW repulsions: symmetry: refined_atoms           3     0.062     0.200
VDW repulsions: symmetry: others                 26     0.164     0.200
HBOND: symmetry: refined_atoms                    1     0.027     0.200
M. chain bond B values: refined atoms          1369     2.108     1.768
M. chain bond B values: others                 1368     2.106 11960.495
M. chain angle B values: refined atoms         1719     2.376     2.675
M. chain angle B values: others                1720     2.377    15.787
S. chain bond B values: refined atoms          1164     2.402     1.896
S. chain bond B values: others                 1164     2.402**********
S. chain angle B values: refined atoms         1765     2.496     2.793
S. chain angle B values: others                1765     2.496     2.792
Long range B values: refined atoms             2658     2.473    21.044
Long range B values: others                    2659     2.473    21.042
Rigid bond restraints                          2533    20.480     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0484, B  =   -2.5302
Partial structure    1: scale =     0.5037, B  =   41.3439
Overall anisotropic scale factors
   B11 =   3.16 B22 =  -0.25 B33 =  -2.47 B12 =   0.00 B13 =   0.24 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.042    3994  99.57   285.5   283.9  0.21  0.23     212   273.8   279.5  0.23  0.24
 0.124    7146  99.17   171.9   163.1  0.22  0.21     376   169.4   163.0  0.25  0.25
 0.206    9127  98.52   111.7   106.5  0.23  0.21     479   110.0   107.8  0.28  0.26
 0.288   10720  98.10    69.9    65.7  0.22  0.19     565    69.3    65.3  0.26  0.24
 0.371   12083  97.40    42.9    39.4  0.24  0.22     633    43.7    40.6  0.28  0.26
 0.453   13142  96.45    31.3    27.9  0.27  0.26     713    31.5    28.1  0.29  0.28
 0.535   14269  95.89    23.3    20.8  0.33  0.33     729    23.4    21.0  0.32  0.32
 0.617   15171  95.11    18.7    16.3  0.36  0.36     801    18.7    16.4  0.37  0.37
 0.700   15939  94.28    15.4    13.4  0.40  0.40     892    15.5    13.2  0.40  0.41
 0.782   16447  91.28    12.7    10.8  0.42  0.43     815    12.8    10.8  0.43  0.44
 0.864   11752  62.56     9.5     8.3  0.45  0.46     628     9.6     8.2  0.45  0.46
$$

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

 $TABLE: Cycle   11. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0417   3728   0.878    266   0.782   3994   0.871  0.959  0.9376  0.9490  0.8605  0.8617
  0.1239   6875   0.819    271   0.707   7146   0.815  0.992  0.9222  0.9287  0.8498  0.8838
  0.2062   8864   0.761    263   0.652   9127   0.757  0.999  0.9075  0.9245  0.7849  0.8649
  0.2884  10452   0.718    268   0.596  10720   0.715  0.998  0.9129  0.9352  0.8304  0.8904
  0.3707  11812   0.606    271   0.533  12083   0.605  0.969  0.8929  0.9212  0.7650  0.8482
  0.4529  12870   0.534    272   0.494  13142   0.533  0.941  0.8966  0.9151  0.7399  0.7997
  0.5352  13983   0.414    286   0.394  14269   0.414  0.779  0.8155  0.8624  0.5842  0.6657
  0.6174  14901   0.361    270   0.335  15171   0.360  0.693  0.8082  0.8254  0.4464  0.5256
  0.6996  15676   0.336    263   0.311  15939   0.335  0.630  0.7725  0.7926  0.4057  0.3266
  0.7819  16173   0.257    274   0.265  16447   0.257  0.565  0.7276  0.7444  0.2008  0.2237
  0.8641  11650   0.264    102   0.258  11752   0.264  0.540  0.6935  0.7134  0.1120  0.0984
 $$
Resolution limits                    =     42.684     1.051
Number of used reflections           =     129790
Percentage observed                  =    91.3823
Percentage of free reflections       =     5.0083
Overall R factor                     =     0.2544
Free R factor                        =     0.2843
Average Fourier shell correlation    =     0.8486
AverageFree Fourier shell correlation=     0.8271
Overall weighted R factor            =     0.2408
Free weighted R factor               =     0.2698
Overall weighted R2 factor           =     0.2925
Free weighted R2 factor              =     0.2824
Average correlation coefficient      =     0.5815
Overall correlation coefficient      =     0.9526
Free correlation coefficient         =     0.9423
Cruickshanks DPI for coordinate error=     0.0424
DPI based on free R factor           =     0.0431
Overall figure of merit              =     0.4796
ML based su of positional parameters =     0.0904
ML based su of thermal parameters    =     5.0083
-----------------------------------------------------------------------------
  Time in seconds: CPU =        88.24
             Elapsed =           0.00

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


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2495   0.2833   0.535      504451.   27097.2   0.0131  0.943   1.740  1.070   0.082
       1   0.2459   0.2822   0.515      523846.   28149.6   0.0148  1.078   1.895  1.170   0.096
       2   0.2454   0.2807   0.515      526147.   28271.7   0.0149  1.090   1.911  1.180   0.099
       3   0.2453   0.2808   0.509      531845.   28586.0   0.0151  1.107   1.941  1.198   0.101
       4   0.2461   0.2806   0.504      537961.   28892.6   0.0156  1.135   1.964  1.212   0.104
       5   0.2469   0.2812   0.499      542971.   29133.7   0.0157  1.139   1.974  1.216   0.104
       6   0.2482   0.2818   0.493      548776.   29452.0   0.0158  1.143   1.980  1.220   0.105
       7   0.2502   0.2825   0.488      553960.   29682.8   0.0161  1.168   1.983  1.220   0.103
       8   0.2511   0.2833   0.487      555926.   29799.4   0.0168  1.263   1.998  1.229   0.103
       9   0.2525   0.2828   0.487      556921.   29810.2   0.0161  1.202   1.962  1.205   0.100
      10   0.2544   0.2843   0.480      562327.   30086.4   0.0158  1.174   1.939  1.191   0.099
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2495   0.2544
             R free    0.2833   0.2843
     Rms BondLength    0.0131   0.0158
      Rms BondAngle    1.7400   1.9385
     Rms ChirVolume    0.0817   0.0985
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     124.6s System:    0.5s Elapsed:     2:05