###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 13:08:53 


 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 1.77     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_1-78A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-77A.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_1-77A.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       0.0456
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.7700
  Estimated number of reflections :      47846
  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  1.7700

  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_1-78A.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=   2.367 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=   2.582 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=   2.422 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=   2.335 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=   2.379 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=   1.993 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=   2.036 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=   1.932 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=   2.463 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=   2.555 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=   2.760 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=   2.386 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=   2.629 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=   2.438 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=   2.633 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=   2.352 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=   2.391 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=   2.366 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=   2.315 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=   2.317 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       1627
Number of   all  reflections      32024
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          32024

   Current auto weighting coefficient =    6.9245644    

 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  264
 Maximuum H,K,L                 :    53   53   73
 Minimum acceptable grid spacing:   122  122  169
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   73
 Minimum acceptable grid spacing:   122  122  169
 Weight matrix   0.29892153    
 Actual weight    6.9245644      is applied to the X-ray term
Norm of X_ray positional gradient                38.7
Norm of Geom. positional gradient                85.6
Norm of X_ray B-factor gradient                  69.8
Norm of Geom. B-factor gradient                  63.5
Product of X_ray and Geom posit. gradients     -0.226E+08
 Cosine of angle between them                      -0.460
Product of X_ray and Geom B-fact gradients     -0.192E+08
 Cosine of angle between them                      -0.875


Residuals: XRAY=     0.1096E+07 GEOM=     0.1785E+05 TOTAL=     0.1114E+07
 function value    1113923.6    

-------------------------------------------------------------------------------
             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     1.665     1.643
Bond angles  : others                          4936     2.471     1.576
Torsion angles, period  1. refined              316     6.244     5.000
Torsion angles, period  2. refined              132    29.976    23.258
Torsion angles, period  3. refined              350    13.337    15.000
Torsion angles, period  4. refined               10    16.165    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.016     0.020
VDW repulsions: refined_atoms                   581     0.238     0.200
VDW repulsions.others                          2086     0.221     0.200
VDW; torsion: refined_atoms                    1302     0.177     0.200
VDW; torsion.others                             995     0.074     0.200
HBOND: refined_atoms                            250     0.174     0.200
HBOND.others                                      1     0.090     0.200
Metal-ion: refined_atoms                         16     0.069     0.200
VDW repulsions: symmetry: refined_atoms          17     0.305     0.200
VDW repulsions: symmetry: others                 43     0.265     0.200
HBOND: symmetry: refined_atoms                   24     0.267     0.200
M. chain bond B values: refined atoms          1270     1.803     2.241
M. chain bond B values: others                 1269     1.802     2.240
M. chain angle B values: refined atoms         1584     2.317     3.356
M. chain angle B values: others                1585     2.317     3.357
S. chain bond B values: refined atoms          1231     2.634     2.472
S. chain bond B values: others                 1231     2.634     2.473
S. chain angle B values: refined atoms         1821     3.701     3.616
S. chain angle B values: others                1821     3.701     3.617
Long range B values: refined atoms             3119     5.063    28.517
Long range B values: others                    3120     5.065    28.527
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0521, B  =   -0.0614
Partial structure    1: scale =     0.4206, B  =   52.4232
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1838 100.00   632.8   650.9  0.17  0.15      98   625.3   627.5  0.23  0.20
 0.069    3086  99.97   655.4   633.6  0.14  0.12     173   614.9   579.8  0.18  0.16
 0.114    3934  99.88   404.0   381.6  0.17  0.16     191   416.9   403.6  0.18  0.17
 0.160    4567  99.50   261.9   260.9  0.16  0.14     242   282.7   278.3  0.20  0.18
 0.205    5082  99.10   197.6   194.0  0.15  0.13     288   208.2   204.2  0.18  0.16
 0.251    5595  98.46   139.6   138.6  0.16  0.14     286   138.8   138.1  0.21  0.19
 0.296    6000  98.02    90.8    94.3  0.20  0.17     334    90.6    94.3  0.26  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0229   1232   0.899    607   0.830   1839   0.876  0.930  0.9557  0.9641  0.8987  0.9315
  0.0685   2469   0.925    618   0.846   3087   0.909  1.010  0.9666  0.9769  0.9269  0.9572
  0.1141   3300   0.902    633   0.812   3933   0.887  1.014  0.9602  0.9643  0.9190  0.9368
  0.1597   3962   0.881    605   0.795   4567   0.870  0.969  0.9542  0.9602  0.9050  0.9432
  0.2053   4498   0.894    584   0.798   5082   0.883  0.991  0.9588  0.9660  0.9130  0.9508
  0.2508   5021   0.871    574   0.772   5595   0.861  0.970  0.9439  0.9553  0.8916  0.9378
  0.2964   5432   0.810    577   0.691   6009   0.799  0.901  0.9064  0.9247  0.8380  0.9094
 $$
Resolution limits                    =     79.981     1.770
Number of used reflections           =      30111
Percentage observed                  =    99.0632
Percentage of free reflections       =     5.0815
Overall R factor                     =     0.1589
Free R factor                        =     0.1962
Average Fourier shell correlation    =     0.9557
AverageFree Fourier shell correlation=     0.9454
Overall weighted R factor            =     0.1421
Free weighted R factor               =     0.1775
Overall weighted R2 factor           =     0.1364
Free weighted R2 factor              =     0.1884
Average correlation coefficient      =     0.9366
Overall correlation coefficient      =     0.9694
Free correlation coefficient         =     0.9516
Cruickshanks DPI for coordinate error=     0.1110
DPI based on free R factor           =     0.1084
Overall figure of merit              =     0.8630
ML based su of positional parameters =     0.0722
ML based su of thermal parameters    =     2.2944
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    158287.25       17853.398       1113923.6      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.30413944    
 Actual weight    6.9245644      is applied to the X-ray term


 function value    1105109.9    

-------------------------------------------------------------------------------
             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 =     1.0520, B  =   -0.0080
Partial structure    1: scale =     0.4207, B  =   52.3263
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1590
Free R factor                        =     0.1959
Average Fourier shell correlation    =     0.9564
AverageFree Fourier shell correlation=     0.9462
Average correlation coefficient      =     0.9368
Overall figure of merit              =     0.8654
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    158122.30       10181.899       1105109.9       1113923.6    


     CGMAT cycle number =      3

 Weight matrix   0.30440867    
 Actual weight    6.9245644      is applied to the X-ray term


 function value    1105127.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0512, B  =   -0.0415
Partial structure    1: scale =     0.4207, B  =   51.9246
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1589
Free R factor                        =     0.1957
Average Fourier shell correlation    =     0.9564
AverageFree Fourier shell correlation=     0.9462
Average correlation coefficient      =     0.9369
Overall figure of merit              =     0.8655
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    158138.78       10161.085       1105201.0       1105109.9    
 fvalues    158138.78       10161.085       1105201.0       1105203.3    


     CGMAT cycle number =      4

 Weight matrix   0.30418405    
 Actual weight    6.9245644      is applied to the X-ray term


 function value    1105185.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0509, B  =   -0.0276
Partial structure    1: scale =     0.4207, B  =   51.7230
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1588
Free R factor                        =     0.1957
Average Fourier shell correlation    =     0.9564
AverageFree Fourier shell correlation=     0.9462
Average correlation coefficient      =     0.9369
Overall figure of merit              =     0.8655
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    158135.44       10166.520       1105185.5       1105203.3    


     CGMAT cycle number =      5

 Weight matrix   0.30402303    
 Actual weight    6.9245644      is applied to the X-ray term


 function value    1105163.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0510, B  =   -0.0168
Partial structure    1: scale =     0.4207, B  =   51.7123
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1588
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9564
AverageFree Fourier shell correlation=     0.9462
Average correlation coefficient      =     0.9369
Overall figure of merit              =     0.8654
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    158133.64       10156.738       1105163.4       1105185.5    


     CGMAT cycle number =      6

 Weight matrix   0.30378646    
 Actual weight    6.9245644      is applied to the X-ray term


 function value    1105159.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0511, B  =   -0.0133
Partial structure    1: scale =     0.4209, B  =   51.7781
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1588
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9563
AverageFree Fourier shell correlation=     0.9461
Average correlation coefficient      =     0.9369
Overall figure of merit              =     0.8654
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    158135.19       10142.582       1105159.9       1105163.4    


     CGMAT cycle number =      7

 Weight matrix   0.30380368    
 Actual weight    6.9245644      is applied to the X-ray term


 function value    1105171.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0511, B  =   -0.0184
Partial structure    1: scale =     0.4209, B  =   51.8766
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1588
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9563
AverageFree Fourier shell correlation=     0.9461
Average correlation coefficient      =     0.9369
Overall figure of merit              =     0.8654
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    158136.98       10125.033       1105154.8       1105159.9    


     CGMAT cycle number =      8

 Weight matrix   0.30366725    
 Actual weight    6.9245644      is applied to the X-ray term


 function value    1105243.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0511, B  =   -0.0260
Partial structure    1: scale =     0.4209, B  =   52.0132
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1589
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9563
AverageFree Fourier shell correlation=     0.9461
Average correlation coefficient      =     0.9369
Overall figure of merit              =     0.8653
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    158151.50       10121.252       1105239.6       1105154.8    
 fvalues    158151.50       10121.252       1105239.6       1105251.5    


     CGMAT cycle number =      9

 Weight matrix   0.30382460    
 Actual weight    6.9245644      is applied to the X-ray term


 function value    1105212.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0511, B  =   -0.0303
Partial structure    1: scale =     0.4209, B  =   52.0964
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.96 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1589
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9563
AverageFree Fourier shell correlation=     0.9461
Average correlation coefficient      =     0.9369
Overall figure of merit              =     0.8653
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    158148.83       10100.287       1105212.0       1105251.5    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   73
 Minimum acceptable grid spacing:   122  122  169
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   73
 Minimum acceptable grid spacing:   122  122  169
 Weight matrix   0.30354005    
 Actual weight    6.9245644      is applied to the X-ray term
Norm of X_ray positional gradient                38.7
Norm of Geom. positional gradient                38.7
Norm of X_ray B-factor gradient                  65.2
Norm of Geom. B-factor gradient                  65.7
Product of X_ray and Geom posit. gradients     -0.222E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.211E+08
 Cosine of angle between them                      -0.995


Residuals: XRAY=     0.1095E+07 GEOM=     0.1010E+05 TOTAL=     0.1105E+07
 function value    1105198.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.669     1.643
Bond angles  : others                          4936     1.553     1.576
Torsion angles, period  1. refined              316     6.239     5.000
Torsion angles, period  2. refined              132    29.925    23.258
Torsion angles, period  3. refined              350    13.384    15.000
Torsion angles, period  4. refined               10    16.262    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   583     0.237     0.200
VDW repulsions.others                          2153     0.184     0.200
VDW; torsion: refined_atoms                    1300     0.178     0.200
VDW; torsion.others                            1066     0.084     0.200
HBOND: refined_atoms                            247     0.173     0.200
HBOND.others                                      1     0.084     0.200
Metal-ion: refined_atoms                         17     0.066     0.200
VDW repulsions: symmetry: refined_atoms          17     0.306     0.200
VDW repulsions: symmetry: others                 47     0.231     0.200
HBOND: symmetry: refined_atoms                   24     0.264     0.200
M. chain bond B values: refined atoms          1270     1.801     2.238
M. chain bond B values: others                 1269     1.800     2.237
M. chain angle B values: refined atoms         1584     2.301     3.352
M. chain angle B values: others                1585     2.301     3.353
S. chain bond B values: refined atoms          1231     2.654     2.470
S. chain bond B values: others                 1231     2.653     2.471
S. chain angle B values: refined atoms         1821     3.724     3.611
S. chain angle B values: others                1821     3.724     3.613
Long range B values: refined atoms             3118     5.032    28.473
Long range B values: others                    3119     5.032    28.482
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0512, B  =   -0.0235
Partial structure    1: scale =     0.4209, B  =   52.1065
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1838 100.00   633.3   651.1  0.17  0.15      98   625.8   627.7  0.23  0.20
 0.069    3086  99.97   656.0   634.4  0.14  0.12     173   615.4   581.0  0.18  0.16
 0.114    3934  99.88   404.3   381.7  0.17  0.16     191   417.3   404.1  0.18  0.17
 0.160    4567  99.50   262.1   261.0  0.16  0.14     242   283.0   278.3  0.20  0.18
 0.205    5082  99.10   197.8   194.3  0.15  0.13     288   208.4   204.7  0.18  0.16
 0.251    5595  98.46   139.7   138.8  0.16  0.14     286   139.0   138.2  0.21  0.18
 0.296    6000  98.02    90.9    94.3  0.20  0.17     334    90.6    94.2  0.26  0.23
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0229   1232   0.907    607   0.837   1839   0.884  0.931  0.9570  0.9655  0.8990  0.9314
  0.0685   2469   0.932    618   0.856   3087   0.917  1.010  0.9683  0.9783  0.9268  0.9572
  0.1141   3300   0.902    633   0.811   3933   0.887  1.014  0.9603  0.9642  0.9196  0.9362
  0.1597   3962   0.881    605   0.795   4567   0.870  0.969  0.9544  0.9605  0.9060  0.9441
  0.2053   4498   0.895    584   0.798   5082   0.884  0.991  0.9593  0.9662  0.9149  0.9507
  0.2508   5021   0.871    574   0.771   5595   0.860  0.970  0.9436  0.9553  0.8906  0.9380
  0.2964   5432   0.815    577   0.697   6009   0.804  0.901  0.9078  0.9265  0.8351  0.9103
 $$
Resolution limits                    =     79.981     1.770
Number of used reflections           =      30111
Percentage observed                  =    99.0632
Percentage of free reflections       =     5.0815
Overall R factor                     =     0.1588
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9563
AverageFree Fourier shell correlation=     0.9461
Overall weighted R factor            =     0.1421
Free weighted R factor               =     0.1769
Overall weighted R2 factor           =     0.1368
Free weighted R2 factor              =     0.1878
Average correlation coefficient      =     0.9369
Overall correlation coefficient      =     0.9694
Free correlation coefficient         =     0.9518
Cruickshanks DPI for coordinate error=     0.1109
DPI based on free R factor           =     0.1081
Overall figure of merit              =     0.8653
ML based su of positional parameters =     0.0716
ML based su of thermal parameters    =     2.2769
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    158146.55       10101.973       1105198.0       1105212.0    

 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_1-77A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.669     1.643
Bond angles  : others                          4936     1.553     1.576
Torsion angles, period  1. refined              316     6.240     5.000
Torsion angles, period  2. refined              132    29.925    23.258
Torsion angles, period  3. refined              350    13.390    15.000
Torsion angles, period  4. refined               10    16.264    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   585     0.237     0.200
VDW repulsions.others                          2154     0.184     0.200
VDW; torsion: refined_atoms                    1300     0.178     0.200
VDW; torsion.others                            1070     0.084     0.200
HBOND: refined_atoms                            248     0.173     0.200
HBOND.others                                      1     0.084     0.200
Metal-ion: refined_atoms                         17     0.066     0.200
VDW repulsions: symmetry: refined_atoms          17     0.306     0.200
VDW repulsions: symmetry: others                 47     0.232     0.200
HBOND: symmetry: refined_atoms                   25     0.258     0.200
M. chain bond B values: refined atoms          1270     1.801     2.238
M. chain bond B values: others                 1269     1.800     2.238
M. chain angle B values: refined atoms         1584     2.301     3.353
M. chain angle B values: others                1585     2.301     3.353
S. chain bond B values: refined atoms          1231     2.654     2.470
S. chain bond B values: others                 1231     2.653     2.471
S. chain angle B values: refined atoms         1821     3.724     3.612
S. chain angle B values: others                1821     3.724     3.613
Long range B values: refined atoms             3121     5.042    28.500
Long range B values: others                    3122     5.042    28.510
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0513, B  =   -0.0319
Partial structure    1: scale =     0.4209, B  =   52.1529
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1838 100.00   633.2   651.2  0.17  0.15      98   625.7   627.8  0.23  0.20
 0.069    3086  99.97   655.9   634.5  0.14  0.12     173   615.3   581.1  0.17  0.16
 0.114    3934  99.88   404.3   381.7  0.17  0.16     191   417.2   404.2  0.18  0.17
 0.160    4567  99.50   262.1   261.1  0.16  0.14     242   283.0   278.3  0.20  0.18
 0.205    5082  99.10   197.8   194.3  0.15  0.13     288   208.4   204.8  0.18  0.16
 0.251    5595  98.46   139.7   138.9  0.16  0.14     286   138.9   138.3  0.21  0.19
 0.296    6000  98.02    90.9    94.3  0.20  0.17     334    90.6    94.2  0.26  0.23
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0229   1232   0.907    607   0.837   1839   0.884  0.931  0.9570  0.9655  0.8990  0.9314
  0.0685   2469   0.932    618   0.856   3087   0.917  1.010  0.9683  0.9783  0.9269  0.9572
  0.1141   3300   0.902    633   0.811   3933   0.887  1.014  0.9603  0.9642  0.9196  0.9362
  0.1597   3962   0.881    605   0.795   4567   0.870  0.969  0.9545  0.9605  0.9060  0.9442
  0.2053   4498   0.895    584   0.799   5082   0.884  0.991  0.9593  0.9662  0.9149  0.9507
  0.2508   5021   0.871    574   0.771   5595   0.860  0.970  0.9436  0.9553  0.8905  0.9379
  0.2964   5432   0.815    577   0.697   6009   0.804  0.901  0.9078  0.9265  0.8350  0.9103
 $$
Resolution limits                    =     79.981     1.770
Number of used reflections           =      30111
Percentage observed                  =    99.0632
Percentage of free reflections       =     5.0815
Overall R factor                     =     0.1588
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9563
AverageFree Fourier shell correlation=     0.9461
Overall weighted R factor            =     0.1421
Free weighted R factor               =     0.1769
Overall weighted R2 factor           =     0.1368
Free weighted R2 factor              =     0.1877
Average correlation coefficient      =     0.9369
Overall correlation coefficient      =     0.9694
Free correlation coefficient         =     0.9518
Cruickshanks DPI for coordinate error=     0.1109
DPI based on free R factor           =     0.1081
Overall figure of merit              =     0.8653
ML based su of positional parameters =     0.0716
ML based su of thermal parameters    =     2.2769
-----------------------------------------------------------------------------
  Time in seconds: CPU =        32.45
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1589   0.1962   0.863      158287.    8748.1   0.0115  0.822   1.665  1.010   0.084
       1   0.1590   0.1959   0.865      158122.    8743.4   0.0114  0.815   1.649  1.001   0.085
       2   0.1589   0.1957   0.866      158128.    8743.8   0.0115  0.827   1.661  1.008   0.085
       3   0.1588   0.1957   0.865      158135.    8744.5   0.0116  0.830   1.665  1.011   0.085
       4   0.1588   0.1956   0.865      158134.    8744.5   0.0116  0.831   1.666  1.012   0.085
       5   0.1588   0.1956   0.865      158135.    8744.7   0.0116  0.831   1.667  1.012   0.085
       6   0.1588   0.1956   0.865      158139.    8745.1   0.0116  0.831   1.668  1.013   0.085
       7   0.1589   0.1956   0.865      158150.    8746.0   0.0116  0.831   1.668  1.013   0.085
       8   0.1589   0.1956   0.865      158149.    8746.2   0.0116  0.831   1.669  1.013   0.085
       9   0.1588   0.1956   0.865      158147.    8746.2   0.0116  0.831   1.669  1.014   0.085
      10   0.1588   0.1956   0.865      158142.    8746.1   0.0116  0.831   1.669  1.014   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1589   0.1588
             R free    0.1962   0.1956
     Rms BondLength    0.0115   0.0116
      Rms BondAngle    1.6645   1.6690
     Rms ChirVolume    0.0844   0.0847
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      70.9s System:    0.2s Elapsed:     1:11