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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: 11:48:32 


 Please reference: Collaborative Computational Project, Number 4. 2011.
 "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242.
 as well as any specific reference in the program write-up.


 $TEXT:Reference1: $$ Primary reference $$ 
   "Overview of refinement procedures within REFMAC5: utilizing data from different sources"
   O.Kovalevskiy, R.A.Nicholls, F.Long, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 492-505

 $$
 $SUMMARY :Reference1:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Primary reference for EM $$ 
   "Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM
   R.A. Nicholls, M. Tykac, O.Kovalevskiy, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 215-227

 $$
 $SUMMARY :Reference2:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Secondary reference $$ 
   "REFMAC5 for the refinement of macromolecular crystal structures:"
   G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) 
   Acta Crystallogr. D67, 355-367

 $$
 $SUMMARY :Reference3:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference2: $$ Secondary reference $$ 
   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
   Acta Crystallogr. D53, 240-255
   EU  Validation contract: BIO2CT-92-0524

 $$
 $SUMMARY :Reference4:  $$ Refmac: $$
 :TEXT:Reference2: $$

  Data line--- make     check NONE
  Data line--- refi     type REST reso 42.68 1.25     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 11
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

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

 LABIN FP=FP SIGFP=SIGFP FREE=FREE

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


Input coordinate file.  Logical name - XYZIN actual file name  - EP_R00_1-30A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - EP_R00_1-25A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - EP_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - EP_R00_1-25A.mtz

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

  Refinement type                        : Restrained

    ****                           Makecif parameters                           ****

Dictionary files for restraints : /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/ener_lib.cif
    Program will rely on residue and atom names. No checking
    If this option is used then monomers should be checked carefully before using
    Hydrogens will be restored in their riding positions
    Links between monomers will be checked. Only those links present in the coordinate file will be used
    Standard sugar links will be analysed and used
    For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif
    Symmetry related links will be analysed and used
    Cis peptides will be found and used automatically


  Residual                               : Rice Maximum Likelihood for Fs

    ****                    Least-square scaling parameters                     ****

Overall scale
Overall B value
Overall anisotropic B with tr(B) = 0.0
Constant bulk solvent in non protein region
Probe radii for non-ions     1.200
Probe radii for ions         0.800
Shrinkage of the mask  by    0.800


    ****                 Map sharpening parameters and methods                  ****

No map sharpening will be performed

  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:    11       0.0582
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    42.6836  1.2500
  Estimated number of reflections :     131416
  Free R exclusion - flag equals:     0
  Auto weighting. An attempt
  Refinement cycles       :    10
  Scaling type                           :
          Wilson scaling type with Guassians

  Estimation of D/Sigma in resolution bins
  using  free set of reflns with experimental sigmas
  using  free set of reflns with experimental sigmas

  Scaling and SigmaA resln:    42.6836  1.2500

  Damping factors:     1.0000  1.0000  1.0000


    ****                    Geometry restraints and weights                     ****


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

 Planar groups (all and main chain)
          WEIGHT= 1.00 1.00

 Chiral centers
          Weight= 1.00

 NON-BONDED CONTACTS
          Overall weight                          =  1.00
          Sigma for simple VDW                    =  0.20
          Sigma for VDW trhough torsion angle     =  0.20
          Sigma for HBOND                         =  0.20
          Sigma for metal-ion                     =  0.20
          Sigma for DUMMY and other atom          =  0.30
          Distance for donor-accepetor = vdw1+vdw2+(-0.30)
          Distance for acceptor - H    = vdw1+     ( 0.10)
          VDW distance through torsion = vdw1+vdw2+(-0.30)
          Distance for DUMMY-others    = vdw1+vdw2+(-0.70)

 TORSION ANGLES
          Weight= 1.00

 THERMAL FACTORS
          Weight= 1.00
     Main chain bond (1-2 neighbour)          1.5A**2
     Main chain angle (1-3 neighbour)         2.0A**2
     Side chain bond                          3.0A**2
     Side chain angle                         4.5A**2

 RESTRAINTS AGAINST EXCESSIVE SHIFTS
     Positional parameters                   0.00A
     Thermal parameters                      0.00A
     Occupancy parameters                    0.00

 RADIUS OF CONFIDENCE
     Positional parameters 0.00A
     Thermal parameters    0.00A**2
     Occupancy parameters  0.00

Monitoring style is "MEDIUM". Complete information will be printed out in the
first and last cycle. In all other cycles minimum information will be printed out
Sigma cutoffs for printing out outliers
If deviation of restraint parameter > alpha*sigma then information will be printed out
Distance outliers      10.000
Angle outliers         10.000
Torsion outliers       10.000
Chiral volume outliers 10.000
Plane outliers         10.000
Non-bonding outliers   10.000
B value  outliers      10.000
Rigid bond outliers    10.000
Sphericity outliers    10.000
---------------------------------------------------------------

 Input file :EP_R00_1-30A.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 24624
                with complete description    : 24624
  NUMBER OF MODIFICATIONS                    :    70
  NUMBER OF LINKS                            :    77
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    2459
  Number of residues :     330
  Number of chains   :       1
  I am reading library. Please wait.
                mon_lib.cif
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:26-MAY-20
  --------------------------------
  ATTENTION: atom:CE   LYS                63  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS                63  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               110  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               110  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               142  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               149  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               243  AAA  is missing in the structure
  ATTENTION: atom:OXT  ALA               328  AAA  is missing in the structure
  Number of chains                  :       1
  Total number of monomers          :     330
  Number of atoms                   :    4853
  Number of missing atoms           :       7
  Number of rebuilt atoms           :    2344
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0

_ccp4_form_factor.scat_method    'Sum of Gaussians'
_ccp4_form_factor.scat_data_source  X-ray


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


  N     12.2220   0.0057   3.1346   9.8933   2.0141  28.9975   1.1672   0.5826 -11.5379
  H      0.4930  10.5109   0.3229  26.1257   0.1402   3.1424   0.0408  57.7997   0.0030
  C      2.3103  20.8439   1.0201  10.2075   1.5888   0.5687   0.8651  51.6512   0.2156
  O      3.0487  13.2771   2.2870   5.7011   1.5464   0.3239   0.8671  32.9089   0.2508
  S      6.9054   1.4679   5.2035  22.2151   1.4379   0.2536   1.5863  56.1720   1.0317


 Number of distances         :           0
 Number of angles            :           0
 Number of torsions          :           0
 Number of planes            :           0
 Number of chirals           :           0
 Number of intervals         :           0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
                        Standard  External       All
                Bonds:      4719         0      4719
               Angles:      8613         0      8613
              Chirals:       376         0       376
               Planes:       786         0       786
             Torsions:      2619         0      2619
            Intervals:         0         0         0
--------------------------------------------------------------------------------


  Number of harmonic restraints       =            0
  Number of atoms in special position =            0
 -----------------------------------------------------


    ****                           Info from mtz file                           ****

FreeR flag                            0
Number of "free" reflections       4447
Number of   all  reflections      89087
--------------------------------------------------------------------------------
 Number of reflections in file     149916
 Number of reflections read          89087

   Current auto weighting coefficient =    5.6246862    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                Large deviation of atoms from planarity                 ****

Deviations from the planarity >10.000Sigma will be monitored
Atom: A    130 PHE HE1   deviation=   0.21 sigma.=   0.02

    ****                              VDW outliers                              ****

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

A    328 ALA C   . - A    329 SER H   B mod.= 0.921 id.= 2.950 dev= -2.03 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   120  192  140
 Maximuum H,K,L                 :    37   59   43
 Minimum acceptable grid spacing:    79  128   92
 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   120  192  140
 Maximuum H,K,L                 :    37   59   43
 Minimum acceptable grid spacing:    79  128   92
 Weight matrix   0.30462509    
 Actual weight    5.6246862      is applied to the X-ray term
Norm of X_ray positional gradient                56.0
Norm of Geom. positional gradient                96.5
Norm of X_ray B-factor gradient                  58.1
Norm of Geom. B-factor gradient                 0.161E+04
Product of X_ray and Geom posit. gradients     -0.349E+08
 Cosine of angle between them                      -0.464
Product of X_ray and Geom B-fact gradients     -0.118E+08
 Cosine of angle between them                      -0.007


Residuals: XRAY=     0.1916E+07 GEOM=     0.2216E+05 TOTAL=     0.1939E+07
 function value    1938508.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.038     0.017
Bond angles  : refined atoms                   3498     1.760     1.637
Bond angles  : others                          5115     2.541     1.563
Torsion angles, period  1. refined              363     6.917     5.000
Torsion angles, period  2. refined               86    29.570    25.000
Torsion angles, period  3. refined              342    10.432    15.000
Torsion angles, period  4. refined                1    15.245    15.000
Chiral centres: refined atoms                   376     0.090     0.200
Planar groups: refined atoms                   2955     0.013     0.020
Planar groups: others                           524     0.024     0.020
VDW repulsions: refined_atoms                   433     0.240     0.200
VDW repulsions.others                          1919     0.227     0.200
VDW; torsion: refined_atoms                    1300     0.172     0.200
VDW; torsion.others                            1070     0.080     0.200
HBOND: refined_atoms                             39     0.124     0.200
VDW repulsions: symmetry: refined_atoms           2     0.075     0.200
VDW repulsions: symmetry: others                 25     0.149     0.200
HBOND: symmetry: refined_atoms                    3     0.036     0.200
M. chain bond B values: refined atoms          1369     1.932     1.361
M. chain bond B values: others                 1368     1.936  8306.344
M. chain angle B values: refined atoms         1719     2.231     2.060
M. chain angle B values: others                1720     2.230    11.223
S. chain bond B values: refined atoms          1164     2.442     1.477
S. chain bond B values: others                 1164     2.442**********
S. chain angle B values: refined atoms         1765     2.698     2.164
S. chain angle B values: others                1765     2.697     2.164
Long range B values: refined atoms             2691     2.640    16.428
Long range B values: others                    2692     2.640    16.428
Rigid bond restraints                          2533     3.864     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0479, B  =   -0.0716
Partial structure    1: scale =     0.5016, B  =   37.3799
Overall anisotropic scale factors
   B11 =   0.07 B22 =   0.05 B33 =   0.32 B12 =   0.00 B13 =  -0.74 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.030    2403  99.61   283.6   300.1  0.21  0.23     127   275.6   292.7  0.21  0.22
 0.088    4272  99.36   245.9   224.1  0.21  0.21     227   236.5   225.4  0.26  0.26
 0.146    5454  99.00   144.1   141.1  0.21  0.20     286   141.6   142.9  0.26  0.24
 0.204    6447  98.56   114.7   109.6  0.20  0.19     338   113.0   109.6  0.25  0.23
 0.262    7244  98.24    84.9    80.7  0.18  0.17     383    83.5    80.2  0.26  0.23
 0.320    7953  97.87    56.3    53.1  0.17  0.16     418    56.9    53.9  0.24  0.23
 0.378    8636  97.34    41.8    39.5  0.19  0.17     452    43.0    40.8  0.28  0.26
 0.437    9164  96.61    33.5    31.1  0.22  0.21     480    33.3    30.7  0.28  0.28
 0.495    9681  96.23    27.3    25.1  0.27  0.27     527    28.0    25.6  0.30  0.29
 0.553   10264  95.71    22.2    20.8  0.35  0.35     524    22.3    20.9  0.35  0.35
 0.611   10630  95.05    19.1    17.7  0.39  0.40     568    18.9    17.9  0.39  0.39
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0296   2216   0.885    187   0.758   2403   0.875  0.916  0.9490  0.9556  0.8967  0.8778
  0.0877   4081   0.851    191   0.748   4272   0.847  1.016  0.9221  0.9364  0.8472  0.8921
  0.1459   5273   0.833    181   0.716   5454   0.829  0.960  0.9169  0.9301  0.8343  0.8873
  0.2040   6252   0.831    195   0.708   6447   0.827  0.991  0.9160  0.9299  0.8251  0.8918
  0.2621   7055   0.833    189   0.674   7244   0.829  0.982  0.9078  0.9326  0.8221  0.9136
  0.3203   7763   0.827    190   0.744   7953   0.825  0.964  0.9099  0.9300  0.8310  0.9246
  0.3784   8445   0.787    191   0.689   8636   0.785  0.924  0.8788  0.9012  0.7874  0.9065
  0.4365   8973   0.736    191   0.646   9164   0.734  0.883  0.8327  0.8610  0.7484  0.8665
  0.4947   9482   0.699    199   0.583   9681   0.696  0.824  0.8066  0.8103  0.7293  0.7917
  0.5528  10060   0.567    204   0.499  10264   0.565  0.660  0.6858  0.6832  0.5922  0.6433
  0.6109  10472   0.469    192   0.367  10664   0.467  0.560  0.5710  0.5749  0.4672  0.5135
 $$
Resolution limits                    =     42.684     1.250
Number of used reflections           =      82182
Percentage observed                  =    97.1118
Percentage of free reflections       =     5.0084
Overall R factor                     =     0.2171
Free R factor                        =     0.2628
Average Fourier shell correlation    =     0.8296
AverageFree Fourier shell correlation=     0.8163
Overall weighted R factor            =     0.2071
Free weighted R factor               =     0.2488
Overall weighted R2 factor           =     0.2784
Free weighted R2 factor              =     0.2749
Average correlation coefficient      =     0.8031
Overall correlation coefficient      =     0.9526
Free correlation coefficient         =     0.9387
Cruickshanks DPI for coordinate error=     0.0564
DPI based on free R factor           =     0.0584
Overall figure of merit              =     0.7200
ML based su of positional parameters =     0.0596
ML based su of thermal parameters    =     3.2863
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    340703.22       22159.873       1938508.6      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.28500402    
 Actual weight    5.6246862      is applied to the X-ray term


 function value    1944767.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.019     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0479, B  =   -0.2109
Partial structure    1: scale =     0.5031, B  =   37.4914
Overall anisotropic scale factors
   B11 =   0.20 B22 =   0.05 B33 =   0.25 B12 =   0.00 B13 =  -0.81 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2168
Free R factor                        =     0.2622
Average Fourier shell correlation    =     0.8212
AverageFree Fourier shell correlation=     0.8066
Average correlation coefficient      =     0.8074
Overall figure of merit              =     0.6997
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02


 fvalues    343651.91       14365.129       1959949.8       1938508.6    

 fvalues    343651.91       14365.129       1952607.8       1947299.3    
 fvalues    343651.91       14365.129       1952607.8       1947299.3    


     CGMAT cycle number =      3

 Weight matrix   0.25241935    
 Actual weight    5.1133509      is applied to the X-ray term


 function value    1773780.1    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0479, B  =   -0.2319
Partial structure    1: scale =     0.5041, B  =   37.5511
Overall anisotropic scale factors
   B11 =   0.24 B22 =   0.05 B33 =   0.23 B12 =   0.00 B13 =  -0.83 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2168
Free R factor                        =     0.2622
Average Fourier shell correlation    =     0.8170
AverageFree Fourier shell correlation=     0.8022
Average correlation coefficient      =     0.8075
Overall figure of merit              =     0.6915
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    344197.16       13779.215       1773780.1       1947299.3    


     CGMAT cycle number =      4

 Weight matrix   0.22463982    
 Actual weight    4.6485009      is applied to the X-ray term


 function value    1618432.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0478, B  =   -0.2695
Partial structure    1: scale =     0.5043, B  =   37.5475
Overall anisotropic scale factors
   B11 =   0.31 B22 =   0.05 B33 =   0.19 B12 =   0.00 B13 =  -0.86 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2168
Free R factor                        =     0.2622
Average Fourier shell correlation    =     0.8165
AverageFree Fourier shell correlation=     0.8017
Average correlation coefficient      =     0.8076
Overall figure of merit              =     0.6858
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    345366.44       12996.503       1618432.8       1773780.1    


     CGMAT cycle number =      5

 Weight matrix   0.22125083    
 Actual weight    4.6485009      is applied to the X-ray term


 function value    1623352.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.011     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0479, B  =   -0.2962
Partial structure    1: scale =     0.5043, B  =   37.5052
Overall anisotropic scale factors
   B11 =   0.39 B22 =   0.05 B33 =   0.15 B12 =   0.00 B13 =  -0.90 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2170
Free R factor                        =     0.2623
Average Fourier shell correlation    =     0.8184
AverageFree Fourier shell correlation=     0.8035
Average correlation coefficient      =     0.8075
Overall figure of merit              =     0.6824
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    346596.47       12427.003       1628898.3       1618432.8    

 fvalues    346596.47       12427.003       1626071.8       1623581.0    
 fvalues    346596.47       12427.003       1626071.8       1623581.0    


     CGMAT cycle number =      6

 Weight matrix   0.22039454    
 Actual weight    4.6485009      is applied to the X-ray term


 function value    1624807.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.010     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0478, B  =   -0.3063
Partial structure    1: scale =     0.5043, B  =   37.4810
Overall anisotropic scale factors
   B11 =   0.41 B22 =   0.04 B33 =   0.14 B12 =   0.00 B13 =  -0.91 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2170
Free R factor                        =     0.2623
Average Fourier shell correlation    =     0.8192
AverageFree Fourier shell correlation=     0.8042
Average correlation coefficient      =     0.8075
Overall figure of merit              =     0.6817
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    346883.06       12331.712       1627021.9       1623581.0    

 fvalues    346883.06       12331.712       1625840.6       1624818.0    
 fvalues    346883.06       12331.712       1625840.6       1624818.0    


     CGMAT cycle number =      7

 Weight matrix   0.22002146    
 Actual weight    4.6485009      is applied to the X-ray term


 function value    1625397.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.010     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0478, B  =   -0.3091
Partial structure    1: scale =     0.5043, B  =   37.4827
Overall anisotropic scale factors
   B11 =   0.42 B22 =   0.04 B33 =   0.14 B12 =   0.00 B13 =  -0.91 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2170
Free R factor                        =     0.2623
Average Fourier shell correlation    =     0.8195
AverageFree Fourier shell correlation=     0.8044
Average correlation coefficient      =     0.8074
Overall figure of merit              =     0.6814
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    346995.53       12296.476       1626485.5       1624818.0    

 fvalues    346995.53       12296.476       1625790.3       1625305.5    
 fvalues    346995.53       12296.476       1625790.3       1625305.5    


     CGMAT cycle number =      8

 Weight matrix   0.21978784    
 Actual weight    4.6485009      is applied to the X-ray term


 function value    1625805.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.010     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0478, B  =   -0.3140
Partial structure    1: scale =     0.5042, B  =   37.4727
Overall anisotropic scale factors
   B11 =   0.43 B22 =   0.04 B33 =   0.13 B12 =   0.00 B13 =  -0.91 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2171
Free R factor                        =     0.2623
Average Fourier shell correlation    =     0.8196
AverageFree Fourier shell correlation=     0.8046
Average correlation coefficient      =     0.8074
Overall figure of merit              =     0.6813
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    347050.78       12282.232       1625886.1       1625305.5    

 fvalues    347050.78       12282.232       1625737.9       1625548.1    
 fvalues    347050.78       12282.232       1625737.9       1625548.1    


     CGMAT cycle number =      9

 Weight matrix   0.21971421    
 Actual weight    4.6485009      is applied to the X-ray term


 function value    1625962.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.010     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0478, B  =   -0.3156
Partial structure    1: scale =     0.5042, B  =   37.4709
Overall anisotropic scale factors
   B11 =   0.43 B22 =   0.04 B33 =   0.13 B12 =   0.00 B13 =  -0.91 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2171
Free R factor                        =     0.2623
Average Fourier shell correlation    =     0.8196
AverageFree Fourier shell correlation=     0.8046
Average correlation coefficient      =     0.8074
Overall figure of merit              =     0.6812
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    347070.59       12276.733       1625759.4       1625548.1    

 fvalues    347070.59       12276.733       1626033.0       1625634.8    
 fvalues    347070.59       12276.733       1626033.0       1625634.8    


     CGMAT cycle number =     10

    ****                              VDW outliers                              ****

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

A    328 ALA C   . - A    329 SER H   B mod.= 0.978 id.= 2.950 dev= -1.97 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   120  192  140
 Maximuum H,K,L                 :    37   59   43
 Minimum acceptable grid spacing:    79  128   92
 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   120  192  140
 Maximuum H,K,L                 :    37   59   43
 Minimum acceptable grid spacing:    79  128   92
 Weight matrix   0.21977100    
 Actual weight    4.6485009      is applied to the X-ray term
Norm of X_ray positional gradient                49.0
Norm of Geom. positional gradient                53.7
Norm of X_ray B-factor gradient                  54.8
Norm of Geom. B-factor gradient                  149.
Product of X_ray and Geom posit. gradients     -0.330E+08
 Cosine of angle between them                      -0.899
Product of X_ray and Geom B-fact gradients     -0.122E+08
 Cosine of angle between them                      -0.088


Residuals: XRAY=     0.1613E+07 GEOM=     0.1227E+05 TOTAL=     0.1626E+07
 function value    1625745.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.010     0.017
Bond angles  : refined atoms                   3498     1.766     1.637
Bond angles  : others                          5115     1.646     1.563
Torsion angles, period  1. refined              363     6.924     5.000
Torsion angles, period  2. refined               86    29.620    25.000
Torsion angles, period  3. refined              342    10.418    15.000
Torsion angles, period  4. refined                1    15.073    15.000
Chiral centres: refined atoms                   376     0.090     0.200
Planar groups: refined atoms                   2955     0.012     0.020
Planar groups: others                           524     0.007     0.020
VDW repulsions: refined_atoms                   430     0.241     0.200
VDW repulsions.others                          1899     0.207     0.200
VDW; torsion: refined_atoms                    1289     0.173     0.200
VDW; torsion.others                            1103     0.082     0.200
HBOND: refined_atoms                             38     0.122     0.200
VDW repulsions: symmetry: refined_atoms           2     0.075     0.200
VDW repulsions: symmetry: others                 24     0.148     0.200
HBOND: symmetry: refined_atoms                    3     0.031     0.200
M. chain bond B values: refined atoms          1369     1.882     1.344
M. chain bond B values: others                 1368     1.886  8093.269
M. chain angle B values: refined atoms         1719     2.185     2.035
M. chain angle B values: others                1720     2.185    11.072
S. chain bond B values: refined atoms          1164     2.378     1.462
S. chain bond B values: others                 1164     2.378**********
S. chain angle B values: refined atoms         1765     2.655     2.141
S. chain angle B values: others                1765     2.654     2.140
Long range B values: refined atoms             2680     2.619    16.196
Long range B values: others                    2681     2.619    20.910
Rigid bond restraints                          2533     4.034     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0478, B  =   -0.3097
Partial structure    1: scale =     0.5043, B  =   37.4815
Overall anisotropic scale factors
   B11 =   0.43 B22 =   0.04 B33 =   0.13 B12 =   0.00 B13 =  -0.91 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.030    2403  99.61   283.9   300.3  0.21  0.23     127   275.8   292.8  0.21  0.22
 0.088    4272  99.36   246.1   224.2  0.21  0.21     227   236.7   225.3  0.26  0.26
 0.146    5454  99.00   144.2   141.1  0.21  0.20     286   141.7   142.8  0.26  0.24
 0.204    6447  98.56   114.8   109.7  0.20  0.19     338   113.1   109.7  0.25  0.23
 0.262    7244  98.24    85.0    80.8  0.18  0.17     383    83.6    80.3  0.26  0.23
 0.320    7953  97.87    56.3    53.2  0.18  0.16     418    56.9    54.0  0.24  0.23
 0.378    8636  97.34    41.8    39.5  0.19  0.17     452    43.0    40.8  0.28  0.26
 0.437    9164  96.61    33.5    31.2  0.22  0.21     480    33.3    30.8  0.29  0.28
 0.495    9681  96.23    27.3    25.2  0.27  0.26     527    28.1    25.7  0.30  0.29
 0.553   10264  95.71    22.2    20.8  0.34  0.34     524    22.3    20.9  0.35  0.35
 0.611   10630  95.05    19.1    17.7  0.38  0.39     568    19.0    18.0  0.38  0.38
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0296   2216   0.908    187   0.787   2403   0.898  0.922  0.9556  0.9617  0.8964  0.8758
  0.0877   4081   0.855    191   0.753   4272   0.850  1.016  0.9235  0.9378  0.8468  0.8914
  0.1459   5273   0.840    181   0.730   5454   0.836  0.960  0.9198  0.9325  0.8349  0.8864
  0.2040   6252   0.833    195   0.715   6447   0.829  0.991  0.9181  0.9316  0.8263  0.8916
  0.2621   7055   0.834    189   0.679   7244   0.830  0.982  0.9111  0.9354  0.8233  0.9138
  0.3203   7763   0.822    190   0.742   7953   0.820  0.964  0.9100  0.9310  0.8317  0.9229
  0.3784   8445   0.767    191   0.672   8636   0.765  0.924  0.8779  0.9009  0.7870  0.9044
  0.4365   8973   0.702    191   0.629   9164   0.701  0.877  0.8276  0.8581  0.7461  0.8659
  0.4947   9482   0.638    199   0.540   9681   0.636  0.803  0.7955  0.8008  0.7261  0.7957
  0.5528  10060   0.459    204   0.427  10264   0.458  0.605  0.6419  0.6445  0.5967  0.6549
  0.6109  10472   0.363    192   0.296  10664   0.362  0.500  0.5306  0.5399  0.4613  0.5366
 $$
Resolution limits                    =     42.684     1.250
Number of used reflections           =      82182
Percentage observed                  =    97.1118
Percentage of free reflections       =     5.0084
Overall R factor                     =     0.2171
Free R factor                        =     0.2623
Average Fourier shell correlation    =     0.8196
AverageFree Fourier shell correlation=     0.8046
Overall weighted R factor            =     0.2072
Free weighted R factor               =     0.2484
Overall weighted R2 factor           =     0.2811
Free weighted R2 factor              =     0.2749
Average correlation coefficient      =     0.8074
Overall correlation coefficient      =     0.9522
Free correlation coefficient         =     0.9387
Cruickshanks DPI for coordinate error=     0.0564
DPI based on free R factor           =     0.0583
Overall figure of merit              =     0.6812
ML based su of positional parameters =     0.0637
ML based su of thermal parameters    =     3.6024
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    347094.41       12274.490       1626077.6       1625634.8    

 fvalues    347094.41       12274.490       1626049.1       1625743.1    
 fvalues    347094.41       12274.490       1626049.1       1625743.1    

    ****                              VDW outliers                              ****

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

A    328 ALA C   . - A    329 SER H   B mod.= 0.978 id.= 2.950 dev= -1.97 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 LABOUT FREE=FREE FP=FP SIGFP=SIGFP FC=FC PHIC=PHIC FC_ALL=FC_ALL PHIC_ALL=PHIC_ALL FWT=FWT PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM FC_ALL_LS=FC_ALL_LS PHIC_ALL_LS=PHIC_ALL_LS

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: EP_R00_1-25A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.010     0.017
Bond angles  : refined atoms                   3498     1.766     1.637
Bond angles  : others                          5115     1.646     1.563
Torsion angles, period  1. refined              363     6.924     5.000
Torsion angles, period  2. refined               86    29.620    25.000
Torsion angles, period  3. refined              342    10.418    15.000
Torsion angles, period  4. refined                1    15.073    15.000
Chiral centres: refined atoms                   376     0.090     0.200
Planar groups: refined atoms                   2955     0.012     0.020
Planar groups: others                           524     0.007     0.020
VDW repulsions: refined_atoms                   430     0.241     0.200
VDW repulsions.others                          1899     0.207     0.200
VDW; torsion: refined_atoms                    1289     0.173     0.200
VDW; torsion.others                            1103     0.082     0.200
HBOND: refined_atoms                             38     0.122     0.200
VDW repulsions: symmetry: refined_atoms           2     0.075     0.200
VDW repulsions: symmetry: others                 24     0.148     0.200
HBOND: symmetry: refined_atoms                    3     0.031     0.200
M. chain bond B values: refined atoms          1369     1.882     1.344
M. chain bond B values: others                 1368     1.886  8093.125
M. chain angle B values: refined atoms         1719     2.185     2.035
M. chain angle B values: others                1720     2.185    11.072
S. chain bond B values: refined atoms          1164     2.378     1.462
S. chain bond B values: others                 1164     2.378**********
S. chain angle B values: refined atoms         1765     2.655     2.141
S. chain angle B values: others                1765     2.654     2.140
Long range B values: refined atoms             2680     2.619    16.196
Long range B values: others                    2681     2.619    20.910
Rigid bond restraints                          2533     4.034     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0478, B  =   -0.3110
Partial structure    1: scale =     0.5043, B  =   37.4788
Overall anisotropic scale factors
   B11 =   0.43 B22 =   0.04 B33 =   0.13 B12 =   0.00 B13 =  -0.91 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.030    2403  99.61   283.9   300.3  0.21  0.23     127   275.9   292.8  0.21  0.22
 0.088    4272  99.36   246.2   224.2  0.21  0.21     227   236.7   225.3  0.26  0.26
 0.146    5454  99.00   144.3   141.1  0.21  0.20     286   141.7   142.8  0.26  0.24
 0.204    6447  98.56   114.9   109.7  0.20  0.19     338   113.1   109.7  0.25  0.23
 0.262    7244  98.24    85.0    80.8  0.18  0.17     383    83.6    80.3  0.26  0.23
 0.320    7953  97.87    56.4    53.2  0.18  0.16     418    57.0    54.0  0.24  0.23
 0.378    8636  97.34    41.8    39.5  0.19  0.17     452    43.0    40.8  0.28  0.26
 0.437    9164  96.61    33.5    31.2  0.22  0.21     480    33.3    30.8  0.29  0.28
 0.495    9681  96.23    27.3    25.2  0.27  0.26     527    28.1    25.7  0.30  0.29
 0.553   10264  95.71    22.2    20.8  0.34  0.34     524    22.3    20.9  0.35  0.35
 0.611   10630  95.05    19.1    17.7  0.38  0.39     568    19.0    18.0  0.38  0.38
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0296   2216   0.908    187   0.787   2403   0.898  0.922  0.9556  0.9617  0.8964  0.8759
  0.0877   4081   0.855    191   0.753   4272   0.850  1.016  0.9235  0.9378  0.8468  0.8914
  0.1459   5273   0.840    181   0.730   5454   0.836  0.960  0.9198  0.9325  0.8349  0.8864
  0.2040   6252   0.833    195   0.715   6447   0.829  0.991  0.9181  0.9316  0.8263  0.8916
  0.2621   7055   0.834    189   0.679   7244   0.830  0.982  0.9111  0.9354  0.8233  0.9138
  0.3203   7763   0.822    190   0.742   7953   0.820  0.964  0.9100  0.9310  0.8317  0.9229
  0.3784   8445   0.767    191   0.672   8636   0.764  0.924  0.8779  0.9009  0.7870  0.9044
  0.4365   8973   0.702    191   0.629   9164   0.701  0.877  0.8276  0.8581  0.7461  0.8659
  0.4947   9482   0.638    199   0.540   9681   0.636  0.803  0.7955  0.8009  0.7261  0.7957
  0.5528  10060   0.459    204   0.427  10264   0.459  0.605  0.6419  0.6446  0.5966  0.6549
  0.6109  10472   0.363    192   0.296  10664   0.362  0.500  0.5307  0.5400  0.4613  0.5366
 $$
Resolution limits                    =     42.684     1.250
Number of used reflections           =      82182
Percentage observed                  =    97.1118
Percentage of free reflections       =     5.0084
Overall R factor                     =     0.2171
Free R factor                        =     0.2623
Average Fourier shell correlation    =     0.8197
AverageFree Fourier shell correlation=     0.8046
Overall weighted R factor            =     0.2072
Free weighted R factor               =     0.2484
Overall weighted R2 factor           =     0.2811
Free weighted R2 factor              =     0.2749
Average correlation coefficient      =     0.8074
Overall correlation coefficient      =     0.9522
Free correlation coefficient         =     0.9387
Cruickshanks DPI for coordinate error=     0.0564
DPI based on free R factor           =     0.0583
Overall figure of merit              =     0.6812
ML based su of positional parameters =     0.0637
ML based su of thermal parameters    =     3.6024
-----------------------------------------------------------------------------
  Time in seconds: CPU =        82.00
             Elapsed =         128.00

    ****           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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2171   0.2628   0.720      340703.   18447.6   0.0135  1.020   1.760  1.085   0.090
       1   0.2168   0.2622   0.700      343202.   18586.9   0.0138  1.035   1.774  1.094   0.091
       2   0.2168   0.2622   0.691      344197.   18638.3   0.0139  1.041   1.777  1.096   0.092
       3   0.2168   0.2622   0.686      345366.   18700.1   0.0138  1.040   1.775  1.095   0.091
       4   0.2170   0.2623   0.682      346547.   18763.1   0.0137  1.029   1.768  1.091   0.091
       5   0.2170   0.2623   0.682      346881.   18780.7   0.0137  1.028   1.767  1.090   0.090
       6   0.2170   0.2623   0.681      347015.   18787.9   0.0137  1.027   1.767  1.090   0.090
       7   0.2171   0.2623   0.681      347106.   18792.6   0.0137  1.027   1.767  1.090   0.090
       8   0.2171   0.2623   0.681      347141.   18794.2   0.0137  1.027   1.766  1.090   0.090
       9   0.2171   0.2623   0.681      347095.   18792.2   0.0136  1.027   1.766  1.090   0.090
      10   0.2171   0.2623   0.681      347108.   18792.8   0.0136  1.027   1.766  1.090   0.090
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2171   0.2171
             R free    0.2628   0.2623
     Rms BondLength    0.0135   0.0136
      Rms BondAngle    1.7605   1.7664
     Rms ChirVolume    0.0900   0.0903
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     117.2s System:    0.6s Elapsed:     1:58