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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: 13:01:11 


 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 79.98 1.79     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 7
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

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

 LABIN FP=F SIGFP=SIGF FREE=FreeR_flag

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


Input coordinate file.  Logical name - XYZIN actual file name  - TL_step0-01A_R00_1-80A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-79A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - AUTOMATIC_DEFAULT_free_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - TL_step0-01A_R00_1-79A.mtz

Cell from mtz :    92.354    92.354   127.712    90.000    90.000   120.000
Space group from mtz: number -  178; name - P 61 2 2

  Refinement type                        : Restrained

    ****                           Makecif parameters                           ****

Dictionary files for restraints : /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/ener_lib.cif
    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:     7       0.0446
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.7900
  Estimated number of reflections :      45427
  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:    79.9808  1.7900

  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 :TL_step0-01A_R00_1-80A.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    :    2816
  Number of residues :     691
  Number of chains   :      15
  I am reading library. Please wait.
                mon_lib.cif
  INFO:     link is found (not be used) dist=   2.363 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.577 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD2 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.421 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.338 ideal_dist=   2.320
            ch:AAA  res:  61  GLN              at:O   .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.366 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   1.990 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.025 ideal_dist=   2.058
            ch:AAA  res: 146  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   1.947 ideal_dist=   2.055
            ch:AAA  res: 166  GLU              at:OE1 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.467 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.569 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.762 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.451 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.376 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.638 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.459 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.625 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.351 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.378 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.351 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.314 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.337 ideal_dist=   2.320
            ch:AAA  res: 200  ASP              at:OD1 .->ch:AeA  res: 504  CA               at:CA  .
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:09-OCT-19
  --------------------------------
  ATTENTION: atom:CG   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CG   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               316  AAA  is missing in the structure
  Number of chains                  :      15
  Total number of monomers          :     691
  Number of atoms                   :    5886
  Number of missing atoms           :      16
  Number of rebuilt atoms           :    2298
  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   1.1154
  ZN    14.0824   3.2655   7.0359   0.2333   5.1655  10.3163   2.4114  58.7097  -1.0360
  CA     8.6266  10.4421   7.3873   0.6599   1.5899  85.7484   1.0211 178.4370   1.7233


 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:      4636         0      4636
               Angles:      8341         0      8341
              Chirals:       326         0       326
               Planes:       758         0       758
             Torsions:      2521         0      2521
            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       1560
Number of   all  reflections      30986
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          30986

   Current auto weighting coefficient =    6.9746180    

 mode : HKRF


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



     CGMAT cycle number =      1

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  252
 Maximuum H,K,L                 :    52   52   72
 Minimum acceptable grid spacing:   121  121  168
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  252
 Maximuum H,K,L                 :    52   52   72
 Minimum acceptable grid spacing:   121  121  168
 Weight matrix   0.28794861    
 Actual weight    6.9746180      is applied to the X-ray term
Norm of X_ray positional gradient                38.6
Norm of Geom. positional gradient                85.5
Norm of X_ray B-factor gradient                  73.7
Norm of Geom. B-factor gradient                  65.5
Product of X_ray and Geom posit. gradients     -0.213E+08
 Cosine of angle between them                      -0.434
Product of X_ray and Geom B-fact gradients     -0.187E+08
 Cosine of angle between them                      -0.781


Residuals: XRAY=     0.1076E+07 GEOM=     0.1788E+05 TOTAL=     0.1093E+07
 function value    1093419.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.649     1.643
Bond angles  : others                          4936     2.472     1.576
Torsion angles, period  1. refined              316     6.232     5.000
Torsion angles, period  2. refined              132    30.088    23.258
Torsion angles, period  3. refined              350    13.329    15.000
Torsion angles, period  4. refined               10    15.544    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.015     0.020
VDW repulsions: refined_atoms                   581     0.236     0.200
VDW repulsions.others                          2072     0.221     0.200
VDW; torsion: refined_atoms                    1306     0.177     0.200
VDW; torsion.others                             999     0.073     0.200
HBOND: refined_atoms                            245     0.174     0.200
HBOND.others                                      1     0.092     0.200
Metal-ion: refined_atoms                         17     0.081     0.200
VDW repulsions: symmetry: refined_atoms          17     0.309     0.200
VDW repulsions: symmetry: others                 39     0.276     0.200
HBOND: symmetry: refined_atoms                   21     0.284     0.200
M. chain bond B values: refined atoms          1270     1.819     2.227
M. chain bond B values: others                 1269     1.818     2.226
M. chain angle B values: refined atoms         1584     2.320     3.335
M. chain angle B values: others                1585     2.320     3.336
S. chain bond B values: refined atoms          1231     2.643     2.459
S. chain bond B values: others                 1231     2.642     2.460
S. chain angle B values: refined atoms         1821     3.713     3.596
S. chain angle B values: others                1821     3.712     3.597
Long range B values: refined atoms             3114     5.086    28.318
Long range B values: others                    3115     5.087    28.327
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0499, B  =    0.0386
Partial structure    1: scale =     0.4197, B  =   54.0851
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.022    1787 100.00   634.4   649.9  0.17  0.15      91   596.2   602.2  0.24  0.22
 0.067    2986  99.97   662.1   641.8  0.13  0.12     167   651.1   611.0  0.17  0.16
 0.112    3798  99.90   415.8   390.5  0.17  0.16     190   423.7   411.2  0.19  0.17
 0.156    4431  99.59   270.9   269.7  0.16  0.14     230   291.5   285.6  0.20  0.18
 0.201    4913  98.99   203.2   199.7  0.15  0.13     286   212.6   208.7  0.18  0.17
 0.245    5421  98.65   146.6   145.4  0.16  0.14     267   145.2   143.9  0.21  0.18
 0.290    5817  98.03    96.7   100.2  0.19  0.16     312    98.1   101.1  0.24  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0224   1198   0.898    590   0.829   1788   0.875  0.931  0.9503  0.9633  0.8844  0.9299
  0.0670   2377   0.927    609   0.850   2986   0.911  1.009  0.9701  0.9772  0.9332  0.9577
  0.1116   3186   0.900    612   0.808   3798   0.886  1.018  0.9584  0.9645  0.9143  0.9373
  0.1561   3833   0.876    598   0.787   4431   0.864  0.967  0.9518  0.9584  0.9007  0.9411
  0.2007   4337   0.896    576   0.794   4913   0.884  0.990  0.9589  0.9669  0.9106  0.9522
  0.2453   4863   0.870    558   0.770   5421   0.860  0.974  0.9442  0.9553  0.8950  0.9398
  0.2898   5262   0.821    564   0.716   5826   0.811  0.908  0.9179  0.9316  0.8591  0.9144
 $$
Resolution limits                    =     79.981     1.790
Number of used reflections           =      29163
Percentage observed                  =    99.1028
Percentage of free reflections       =     5.0313
Overall R factor                     =     0.1584
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9569
AverageFree Fourier shell correlation=     0.9476
Overall weighted R factor            =     0.1417
Free weighted R factor               =     0.1778
Overall weighted R2 factor           =     0.1355
Free weighted R2 factor              =     0.1897
Average correlation coefficient      =     0.9379
Overall correlation coefficient      =     0.9688
Free correlation coefficient         =     0.9508
Cruickshanks DPI for coordinate error=     0.1148
DPI based on free R factor           =     0.1110
Overall figure of merit              =     0.8643
ML based su of positional parameters =     0.0738
ML based su of thermal parameters    =     2.3651
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    154207.98       17877.516       1093419.3      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.29424840    
 Actual weight    6.9746180      is applied to the X-ray term


 function value    1084005.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0500, B  =   -0.0045
Partial structure    1: scale =     0.4198, B  =   53.9506
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1586
Free R factor                        =     0.1957
Average Fourier shell correlation    =     0.9578
AverageFree Fourier shell correlation=     0.9484
Average correlation coefficient      =     0.9385
Overall figure of merit              =     0.8671
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    153972.80       10104.339       1084005.8       1093419.3    


     CGMAT cycle number =      3

 Weight matrix   0.29413629    
 Actual weight    6.9746180      is applied to the X-ray term


 function value    1083855.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0498, B  =   -0.0257
Partial structure    1: scale =     0.4198, B  =   53.9078
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1584
Free R factor                        =     0.1957
Average Fourier shell correlation    =     0.9579
AverageFree Fourier shell correlation=     0.9484
Average correlation coefficient      =     0.9387
Overall figure of merit              =     0.8671
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    153952.42       10096.153       1083855.5       1084005.8    


     CGMAT cycle number =      4

 Weight matrix   0.29413080    
 Actual weight    6.9746180      is applied to the X-ray term


 function value    1083675.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0506, B  =   -0.0132
Partial structure    1: scale =     0.4233, B  =   54.5145
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.97 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1583
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9579
AverageFree Fourier shell correlation=     0.9484
Average correlation coefficient      =     0.9387
Overall figure of merit              =     0.8671
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    153926.08       10099.705       1083675.4       1083855.5    


     CGMAT cycle number =      5

 Weight matrix   0.29364869    
 Actual weight    6.9746180      is applied to the X-ray term


 function value    1083641.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0508, B  =   -0.0195
Partial structure    1: scale =     0.4236, B  =   54.5257
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1582
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9579
AverageFree Fourier shell correlation=     0.9483
Average correlation coefficient      =     0.9388
Overall figure of merit              =     0.8670
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    153922.50       10090.369       1083641.0       1083675.4    


     CGMAT cycle number =      6

 Weight matrix   0.29359066    
 Actual weight    6.9746180      is applied to the X-ray term


 function value    1083490.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0516, B  =   -0.0141
Partial structure    1: scale =     0.4290, B  =   55.6857
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1581
Free R factor                        =     0.1962
Average Fourier shell correlation    =     0.9579
AverageFree Fourier shell correlation=     0.9483
Average correlation coefficient      =     0.9388
Overall figure of merit              =     0.8669
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    153902.95       10076.321       1083490.6       1083641.0    


     CGMAT cycle number =      7

 Weight matrix   0.29330075    
 Actual weight    6.9746180      is applied to the X-ray term


 function value    1083478.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0518, B  =   -0.0286
Partial structure    1: scale =     0.4292, B  =   55.4384
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1581
Free R factor                        =     0.1963
Average Fourier shell correlation    =     0.9578
AverageFree Fourier shell correlation=     0.9482
Average correlation coefficient      =     0.9388
Overall figure of merit              =     0.8668
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    153903.73       10059.053       1083478.8       1083490.6    


     CGMAT cycle number =      8

 Weight matrix   0.29263526    
 Actual weight    6.9746180      is applied to the X-ray term


 function value    1083550.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0519, B  =   -0.0288
Partial structure    1: scale =     0.4294, B  =   55.4506
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1581
Free R factor                        =     0.1964
Average Fourier shell correlation    =     0.9578
AverageFree Fourier shell correlation=     0.9481
Average correlation coefficient      =     0.9387
Overall figure of merit              =     0.8666
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    153911.19       10052.889       1083528.8       1083478.8    

 fvalues    153911.19       10052.889       1083522.5       1083524.6    
 fvalues    153911.19       10052.889       1083522.5       1083524.6    


     CGMAT cycle number =      9

 Weight matrix   0.29270315    
 Actual weight    6.9746180      is applied to the X-ray term


 function value    1083528.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0519, B  =   -0.0331
Partial structure    1: scale =     0.4294, B  =   55.5387
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1581
Free R factor                        =     0.1964
Average Fourier shell correlation    =     0.9578
AverageFree Fourier shell correlation=     0.9481
Average correlation coefficient      =     0.9387
Overall figure of merit              =     0.8666
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    153914.22       10036.250       1083544.5       1083524.6    

 fvalues    153914.22       10036.250       1083539.3       1083529.1    
 fvalues    153914.22       10036.250       1083539.3       1083529.1    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  252
 Maximuum H,K,L                 :    52   52   72
 Minimum acceptable grid spacing:   121  121  168
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  252
 Maximuum H,K,L                 :    52   52   72
 Minimum acceptable grid spacing:   121  121  168
 Weight matrix   0.29234260    
 Actual weight    6.9746180      is applied to the X-ray term
Norm of X_ray positional gradient                37.5
Norm of Geom. positional gradient                37.6
Norm of X_ray B-factor gradient                  65.3
Norm of Geom. B-factor gradient                  65.8
Product of X_ray and Geom posit. gradients     -0.209E+08
 Cosine of angle between them                      -0.999
Product of X_ray and Geom B-fact gradients     -0.211E+08
 Cosine of angle between them                      -0.994


Residuals: XRAY=     0.1074E+07 GEOM=     0.1003E+05 TOTAL=     0.1084E+07
 function value    1083551.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.659     1.643
Bond angles  : others                          4936     1.551     1.576
Torsion angles, period  1. refined              316     6.239     5.000
Torsion angles, period  2. refined              132    29.984    23.258
Torsion angles, period  3. refined              350    13.313    15.000
Torsion angles, period  4. refined               10    15.894    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   580     0.237     0.200
VDW repulsions.others                          2141     0.186     0.200
VDW; torsion: refined_atoms                    1304     0.177     0.200
VDW; torsion.others                            1057     0.083     0.200
HBOND: refined_atoms                            248     0.175     0.200
HBOND.others                                      1     0.086     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.306     0.200
VDW repulsions: symmetry: others                 45     0.236     0.200
HBOND: symmetry: refined_atoms                   24     0.265     0.200
M. chain bond B values: refined atoms          1270     1.807     2.240
M. chain bond B values: others                 1269     1.806     2.239
M. chain angle B values: refined atoms         1584     2.326     3.355
M. chain angle B values: others                1585     2.326     3.355
S. chain bond B values: refined atoms          1231     2.629     2.471
S. chain bond B values: others                 1231     2.629     2.472
S. chain angle B values: refined atoms         1821     3.696     3.615
S. chain angle B values: others                1821     3.696     3.616
Long range B values: refined atoms             3114     5.094    28.520
Long range B values: others                    3115     5.095    28.529
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0519, B  =   -0.0279
Partial structure    1: scale =     0.4294, B  =   55.5261
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.022    1787 100.00   633.2   647.8  0.18  0.15      91   595.1   597.6  0.24  0.22
 0.067    2986  99.97   660.9   642.2  0.14  0.12     167   649.9   612.1  0.17  0.16
 0.112    3798  99.90   415.0   390.0  0.17  0.16     190   422.9   411.3  0.19  0.17
 0.156    4431  99.59   270.4   269.4  0.16  0.14     230   290.9   285.9  0.20  0.18
 0.201    4913  98.99   202.8   199.3  0.15  0.13     286   212.2   208.8  0.18  0.17
 0.245    5421  98.65   146.3   145.0  0.16  0.14     267   144.9   143.5  0.21  0.18
 0.290    5817  98.03    96.5   100.0  0.19  0.16     312    97.9   101.1  0.25  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0224   1198   0.905    590   0.834   1788   0.881  0.931  0.9511  0.9644  0.8818  0.9281
  0.0670   2377   0.932    609   0.855   2986   0.917  1.009  0.9711  0.9783  0.9323  0.9573
  0.1116   3186   0.902    612   0.811   3798   0.888  1.018  0.9586  0.9652  0.9140  0.9384
  0.1561   3833   0.878    598   0.790   4431   0.866  0.967  0.9530  0.9591  0.9038  0.9423
  0.2007   4337   0.896    576   0.794   4913   0.884  0.990  0.9587  0.9671  0.9096  0.9527
  0.2453   4863   0.870    558   0.769   5421   0.859  0.974  0.9441  0.9549  0.8943  0.9386
  0.2898   5262   0.825    564   0.721   5826   0.815  0.908  0.9187  0.9341  0.8580  0.9184
 $$
Resolution limits                    =     79.981     1.790
Number of used reflections           =      29163
Percentage observed                  =    99.1028
Percentage of free reflections       =     5.0313
Overall R factor                     =     0.1581
Free R factor                        =     0.1964
Average Fourier shell correlation    =     0.9578
AverageFree Fourier shell correlation=     0.9481
Overall weighted R factor            =     0.1417
Free weighted R factor               =     0.1781
Overall weighted R2 factor           =     0.1388
Free weighted R2 factor              =     0.1890
Average correlation coefficient      =     0.9387
Overall correlation coefficient      =     0.9687
Free correlation coefficient         =     0.9505
Cruickshanks DPI for coordinate error=     0.1145
DPI based on free R factor           =     0.1115
Overall figure of merit              =     0.8665
ML based su of positional parameters =     0.0732
ML based su of thermal parameters    =     2.3495
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    153918.47       10034.416       1083536.0       1083529.1    
 fvalues    153918.47       10034.416       1083536.0       1083556.9    

 LABOUT FreeR_flag=FreeR_flag F=F SIGF=SIGF 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: TL_step0-01A_R00_1-79A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.658     1.643
Bond angles  : others                          4936     1.551     1.576
Torsion angles, period  1. refined              316     6.239     5.000
Torsion angles, period  2. refined              132    29.984    23.258
Torsion angles, period  3. refined              350    13.314    15.000
Torsion angles, period  4. refined               10    15.901    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   580     0.237     0.200
VDW repulsions.others                          2141     0.185     0.200
VDW; torsion: refined_atoms                    1304     0.177     0.200
VDW; torsion.others                            1063     0.083     0.200
HBOND: refined_atoms                            246     0.176     0.200
HBOND.others                                      1     0.086     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.306     0.200
VDW repulsions: symmetry: others                 45     0.236     0.200
HBOND: symmetry: refined_atoms                   24     0.265     0.200
M. chain bond B values: refined atoms          1270     1.807     2.240
M. chain bond B values: others                 1269     1.806     2.239
M. chain angle B values: refined atoms         1584     2.326     3.355
M. chain angle B values: others                1585     2.326     3.356
S. chain bond B values: refined atoms          1231     2.629     2.471
S. chain bond B values: others                 1231     2.629     2.472
S. chain angle B values: refined atoms         1821     3.696     3.615
S. chain angle B values: others                1821     3.696     3.616
Long range B values: refined atoms             3112     5.092    28.509
Long range B values: others                    3113     5.093    28.518
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0518, B  =   -0.0243
Partial structure    1: scale =     0.4294, B  =   55.5285
Overall anisotropic scale factors
   B11 =  -0.30 B22 =  -0.30 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.022    1787 100.00   633.2   647.7  0.18  0.15      91   595.1   597.6  0.24  0.22
 0.067    2986  99.97   660.9   642.1  0.14  0.12     167   649.9   612.0  0.17  0.16
 0.112    3798  99.90   415.0   390.0  0.17  0.16     190   422.9   411.3  0.19  0.17
 0.156    4431  99.59   270.4   269.4  0.16  0.14     230   291.0   285.9  0.20  0.18
 0.201    4913  98.99   202.8   199.3  0.15  0.13     286   212.2   208.7  0.18  0.17
 0.245    5421  98.65   146.3   144.9  0.16  0.14     267   144.9   143.4  0.21  0.18
 0.290    5817  98.03    96.5    99.9  0.19  0.16     312    97.9   101.1  0.25  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0224   1198   0.905    590   0.834   1788   0.881  0.931  0.9511  0.9644  0.8819  0.9281
  0.0670   2377   0.932    609   0.855   2986   0.917  1.009  0.9711  0.9783  0.9322  0.9573
  0.1116   3186   0.902    612   0.811   3798   0.887  1.018  0.9586  0.9652  0.9140  0.9384
  0.1561   3833   0.878    598   0.790   4431   0.866  0.967  0.9530  0.9591  0.9038  0.9423
  0.2007   4337   0.896    576   0.794   4913   0.884  0.990  0.9587  0.9671  0.9096  0.9527
  0.2453   4863   0.869    558   0.769   5421   0.859  0.974  0.9440  0.9549  0.8942  0.9385
  0.2898   5262   0.825    564   0.721   5826   0.815  0.908  0.9186  0.9341  0.8580  0.9185
 $$
Resolution limits                    =     79.981     1.790
Number of used reflections           =      29163
Percentage observed                  =    99.1028
Percentage of free reflections       =     5.0313
Overall R factor                     =     0.1581
Free R factor                        =     0.1964
Average Fourier shell correlation    =     0.9578
AverageFree Fourier shell correlation=     0.9481
Overall weighted R factor            =     0.1417
Free weighted R factor               =     0.1782
Overall weighted R2 factor           =     0.1388
Free weighted R2 factor              =     0.1891
Average correlation coefficient      =     0.9387
Overall correlation coefficient      =     0.9687
Free correlation coefficient         =     0.9505
Cruickshanks DPI for coordinate error=     0.1145
DPI based on free R factor           =     0.1115
Overall figure of merit              =     0.8665
ML based su of positional parameters =     0.0732
ML based su of thermal parameters    =     2.3495
-----------------------------------------------------------------------------
  Time in seconds: CPU =        35.07
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1584   0.1956   0.864      154208.    8441.3   0.0115  0.821   1.649  1.000   0.085
       1   0.1586   0.1957   0.867      153973.    8437.5   0.0113  0.804   1.636  0.991   0.085
       2   0.1584   0.1957   0.867      153952.    8438.1   0.0114  0.815   1.649  1.000   0.085
       3   0.1583   0.1960   0.867      153926.    8437.9   0.0114  0.816   1.654  1.002   0.085
       4   0.1582   0.1960   0.867      153923.    8438.3   0.0114  0.816   1.656  1.004   0.085
       5   0.1581   0.1962   0.867      153903.    8438.0   0.0114  0.816   1.657  1.004   0.085
       6   0.1581   0.1963   0.867      153904.    8438.6   0.0114  0.815   1.658  1.005   0.084
       7   0.1581   0.1964   0.867      153915.    8439.9   0.0114  0.815   1.659  1.005   0.084
       8   0.1581   0.1964   0.867      153914.    8440.0   0.0114  0.814   1.658  1.005   0.084
       9   0.1581   0.1964   0.867      153918.    8440.1   0.0114  0.814   1.659  1.005   0.084
      10   0.1581   0.1964   0.866      153922.    8440.3   0.0114  0.814   1.658  1.005   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1584   0.1581
             R free    0.1956   0.1964
     Rms BondLength    0.0115   0.0114
      Rms BondAngle    1.6491   1.6585
     Rms ChirVolume    0.0852   0.0844
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      73.3s System:    0.2s Elapsed:     1:13