++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
  +  SHELXC - Create input files for SHELXD and SHELXE - Version 2013/2  +
  +  Copyright (c) George M. Sheldrick 2003-13                           +
  +  P222_pse14                      Started at 12:00:27 on 15 Dec 2020  +
  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 SHELXC reads a filename stem (denoted here by 'xx') on the command line
 plus some instructions from 'standard input'. It writes some statistics to
 'standard output' and prepares the three files needed to run SHELXD and
 SHELXE. SHELXC can be called from a GUI by a command line such as:

 shelxc xx <t

 which would read the instructions from the file t, or (under most UNIX
 systems) by a simple shell script that includes the instructions, e.g.

 shelxc xx <<EOF
 CELL 49.70 57.90 74.17 90 90 90
 SPAG P212121
 SAD elastase.sca
 FIND 12
 <<EOF
 shelxd xx_fa
 shelxe xx xx_fa -s0.37 -m20 -h -b
 shelxe xx xx_fa -s0.37 -m20 -h -b -i

 which would also run shelxd to locate the sulfur atoms and shelxe (for
 both substructure enantiomers) to solve elastase by sulfur-SAD phasing.
 The reflection data may be in SHELX (.hkl), HKL2000 (.sca) or XDS
 XDS_ASCII.HKL format. Any names may be used for XDS reflection files,
 SHELXC recognises them by reading the first record.

 This script would read data from the .sca file and write the files
 xx.hkl (h,k,l,I,sig(I) in SHELX HKLF4 format for density modification
 by SHELXE or refinement with SHELXL) xx_fa.ins (cell, symmetry etc. for
 heavy atoms location  by SHELXD) and xx_fa.hkl (h,k,l,FA,sig(FA),alpha
 for both SHELXD and SHELXE). The starting phases for density
 modification are estimated as (alpha + heavy-atom phase in the simple
 approach used by SHELXE.

 For SIR or SIRAS, two input reflections files are specified by the
 keywords NAT and SIR or SIRA; for MAD at least two of the reflection files
 HREM, LREM, PEAK and INFL are required and NAT may also be given if higher
 resolution native data are available (e.g. SMet for SeMet MAD). Reflection
 data should be in SHELX .hkl or SCALEPACK .sca format; many other programs,
 including SCALA and XPREP, can output .sca format too. The keywords CELL,
 SPAG (space group) SPAG (space group) and FIND (number of heavy atoms) are
 always required, SFAC, MIND, NTRY, SHEL, ESEL and DSUL may be given and are
 written to the file xx_fa.ins for SHELXD. MAXM can be used to reserve
 memory in units of 1M reflections. For RIP phasing, NAT (or BEFORE) denotes
 the file before radiation damage and RIP (or AFTER) after radiation
 damage. For RIPAS the 'after' file must be called 'RIPA' and a keyword RIPW
 (default 0.6) gives the weight w to be assigned to the 'NAT' data in the
 estimation of the anomalous signal (a weight of 1-w is applied to the 'RIPA'
 data). DSCA (default 0.98) gives the factor to multiply the native data
 for SIR and SIRAS or the 'after' data for RIP after the data have been
 put on the same scale (this allows for the extra scattering power of the
 heavy atoms etc.); this can be critical for RIP phasing.

 ASCA (default 1.0) is a scale factor applied to the anomalous signal in a
 MAD experiment; to apply MAD to a small molecule, ASCA and DSCA should both
 be between 0 and 1, the best values have to be found by trial and error.
 Finally SMAD (without a number) sets the dispersive term to zero in a MAD
 experiment, equivalent to SAD using weighted mean anomalous differences
 from all the MAD datasets. This should always be tried whenever radiation
 damage is suspected.

 SHELXC also tests for and if necessary corrects the more common cases of
 inconsistent indexing when more than one dataset is involved. In addition,
 the mean value of |E^2-1| is calculated for each dataset to detect twinning.


 XC reads a filename stem (denoted here by 'xx') on the command line
 plus some instructions from 'standard input'. It writes some statistics to
 'standard output' and prepares the three files needed to run XM and
 XE. XC can be called from a GUI by a command line such as:

 xc xx <t

 which would read the instructions from the file t, or (under most UNIX
 systems) by a simple shell script that includes the instructions, e.g.

 xc xx <<EOF
 CELL 49.70 57.90 74.17 90 90 90
 SPAG P212121
 SAD elastase.sca
 FIND 12
 <<EOF
 xm xx_fa
 xe xx xx_fa -s0.37 -m20 -h -b
 xe xx xx_fa -s0.37 -m20 -h -b -i

 which would also run shelxd to locate the sulfur atoms and shelxe (for
 both substructure enantiomers) to solve elastase by sulfur-SAD phasing.
 The reflection data may be in SHELX (.hkl), HKL2000 (.sca) or XDS
 XDS_ASCII.HKL format. Any names may be used for XDS reflection files,
 XC recognises them by reading the first record.

 This script would read data from the .sca file and write the files
 xx.hkl (h,k,l,I,sig(I) in SHELX HKLF4 format for density modification
 by XE or refinement with XL) xx_fa.ins (cell, symmetry etc. for
 heavy atoms location  by XM) and xx_fa.hkl (h,k,l,FA,sig(FA),alpha
 for both XM and XE). The starting phases for density
 modification are estimated as (alpha + heavy-atom phase in the simple
 approach used by XE.

 For SIR or SIRAS, two input reflections files are specified by the
 keywords NAT and SIR or SIRA; for MAD at least two of the reflection files
 HREM, LREM, PEAK and INFL are required and NAT may also be given if higher
 resolution native data are available (e.g. SMet for SeMet MAD). Reflection
 data should be in SHELX .hkl or SCALEPACK .sca format; many other programs,
 including SCALA and XPREP, can output .sca format too. The keywords CELL,
 SPAG (space group) SPAG (space group) and FIND (number of heavy atoms) are
 always required, SFAC, MIND, NTRY, SHEL, ESEL and DSUL may be given and are
 written to the file xx_fa.ins for XM. MAXM can be used to reserve
 memory in units of 1M reflections. For RIP phasing, NAT (or BEFORE) denotes
 the file before radiation damage and RIP (or AFTER) after radiation
 damage. For RIPAS the 'after' file must be called 'RIPA' and a keyword RIPW
 (default 0.6) gives the weight w to be assigned to the 'NAT' data in the
 estimation of the anomalous signal (a weight of 1-w is applied to the 'RIPA'
 data). DSCA (default 0.98) gives the factor to multiply the native data
 for SIR and SIRAS or the 'after' data for RIP after the data have been
 put on the same scale (this allows for the extra scattering power of the
 heavy atoms etc.); this can be critical for RIP phasing.

 ASCA (default 1.0) is a scale factor applied to the anomalous signal in a
 MAD experiment; to apply MAD to a small molecule, ASCA and DSCA should both
 be between 0 and 1, the best values have to be found by trial and error.
 Finally SMAD (without a number) sets the dispersive term to zero in a MAD
 experiment, equivalent to SAD using weighted mean anomalous differences
 from all the MAD datasets. This should always be tried whenever radiation
 damage is suspected.

 XC also tests for and if necessary corrects the more common cases of
 inconsistent indexing when more than one dataset is involved. In addition,
 the mean value of |E^2-1| is calculated for each dataset to detect twinning.

 ==============================================================================

   674517 Reflections read from SAD file sad-pse14.HKL

    21043 Unique reflections, highest resolution  2.289 Angstroms
    152.6 Friedel pairs used on average for local scaling

 Resl.   Inf.  5.09  4.04  3.53  3.21  2.98  2.80  2.66  2.55  2.45  2.36  2.29
 N(data)    2083  1970  1943  1890  1914  1946  1906  1807  1922  2024  1638
 Chi-sq     1.29  1.25  0.82  1.09  1.14  1.15  1.01  1.00  1.00  0.94  0.79
 <I/sig>    49.1  48.4  39.5  27.8  18.0  12.1   7.2   5.2   4.2   3.2   2.1
 %Complete  99.4  99.9  99.9  99.7  99.8 100.0 100.0  99.7 100.0 100.0  90.8
 <d"/sig>   3.96  2.48  1.81  1.42  1.20  1.04  0.88  0.85  0.86  0.79  0.73
 CC(1/2)    94.1  83.0  62.9  46.8  35.9  27.3   8.0   6.1   3.5   1.6 -13.8

 For zero signal <d'/sig> and <d"/sig> should be about 0.80

    11695 Reflections written to file P222_pse14_fa.hkl for input to SHELXD/E

    21043 Reflections written to file P222_pse14.hkl for input to SHELXE

 Dataset  <|E^2-1|>  Max.resln.(A)
 SAD        0.868      2.289

 If <|E^2-1|> is less than about 0.68, it is likely that the structure
 is twinned or that F has been read in as intensity (specify -f!)

 File P222_pse14_fa.ins written for input to SHELXD:

 TITL P222_pse14_fa.ins SAD in P222
 CELL  0.97934   57.67   82.95   95.06   90.00   90.00   90.00
 LATT  -1
 SYMM -X, -Y, Z
 SYMM -X, Y, -Z
 SYMM X, -Y, -Z
 SFAC Se
 UNIT   160
 SHEL 999 2.8
 PATS
 FIND 10
 MIND -1.5 -0.1
 NTRY 1000
 SEED 1
 HKLF 3
 END 

  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
  +  SHELXC for P222_pse14 finished at 12:00:28 on 15 Dec 2020           +
  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++