++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
  +  SHELXC - Create input files for SHELXD and SHELXE - Version 2013/2  +
  +  Copyright (c) George M. Sheldrick 2003-13                           +
  +  C2_gere                         Started at 13:45:18 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.

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

    25471 Reflections read from NAT file nat-gere_nat.sca

    25471 Unique reflections, highest resolution  2.152 Angstroms

 Resl.   Inf.  4.78  3.79  3.32  3.01  2.80  2.63  2.50  2.39  2.30  2.22  2.15
 N(data)    2338  2398  2303  2414  2255  2417  2288  2373  2286  2311  2088
 <I/sig>    23.2  23.0  17.9  12.7   9.7   7.8   6.8   5.8   4.9   4.0   3.8
 %Complete  96.3  99.8 100.0  99.9  99.6  99.8  99.7  99.7  99.1  98.8  92.2

    25471 Reflections written to file C2_gere.hkl for input to SHELXE

    22796 Reflections read from LREM file lrem-gere_lrem.sca

    11895 Unique reflections, highest resolution  2.764 Angstroms

 Resl.   Inf.  6.14  4.87  4.26  3.87  3.59  3.38  3.21  3.07  2.95  2.85  2.76
 N(data)    1113  1122  1099  1104  1108  1106  1099  1100  1120  1058   866
 <I/sig>    27.6  19.3  22.4  20.9  16.9  14.0  11.0   9.4   6.8   5.7   4.1
 %Complete  95.2  98.5  98.5  99.5  98.5  98.8  98.9  99.4  98.9  97.9  80.5
 <d"/sig>   2.47  1.87  1.46  1.35  1.11  1.10  1.02  1.01  0.93  0.92  0.86

    25743 Reflections read from HREM file hrem-gere_hrem.sca

    13346 Unique reflections, highest resolution  2.665 Angstroms

 Resl.   Inf.  5.94  4.71  4.12  3.74  3.47  3.27  3.10  2.97  2.85  2.76  2.67
 N(data)    1219  1228  1210  1256  1210  1197  1281  1169  1259  1117  1200
 <I/sig>    25.8  17.7  19.8  16.9  14.1  10.2   7.6   5.7   4.8   4.0   3.6
 %Complete  94.7  98.3  98.5  99.1  99.3  99.2  99.3  98.8  98.5  98.1  89.8
 <d"/sig>   1.60  1.16  0.97  0.90  0.83  0.83  0.83  0.82  0.78  0.79  0.73

    23009 Reflections read from PEAK file peak-gere_peak.sca

    12000 Unique reflections, highest resolution  2.750 Angstroms

 Resl.   Inf.  6.12  4.85  4.24  3.85  3.58  3.37  3.20  3.06  2.94  2.84  2.75
 N(data)    1116  1126  1121  1129  1078  1116  1118  1109  1138  1077   872
 <I/sig>    25.5  17.2  21.2  18.0  13.7  12.4   9.3   7.5   5.7   5.2   3.6
 %Complete  94.4  98.0  98.3  99.2  98.0  98.8  98.9  98.9  99.5  97.6  77.6
 <d"/sig>   2.95  2.24  1.70  1.52  1.24  1.21  1.12  0.98  0.95  1.03  0.93

    22061 Reflections read from INFL file infl-gere_infl.sca

    11565 Unique reflections, highest resolution  2.752 Angstroms

 Resl.   Inf.  6.12  4.85  4.24  3.85  3.58  3.37  3.20  3.06  2.94  2.84  2.75
 N(data)    1055  1071  1072  1080  1027  1085  1086  1079  1119  1053   838
 <I/sig>    27.7  17.7  21.6  18.7  12.9  11.1   9.2   7.6   5.9   4.8   3.4
 %Complete  89.3  93.2  94.0  94.9  93.4  96.1  96.1  96.3  97.8  95.4  75.9
 <d"/sig>   2.01  1.56  1.18  1.16  0.91  0.89  0.93  0.88  0.91  0.86  0.77

 Correlation coefficients (%) between signed anomalous differences
 Resl.   Inf - 8.0 - 6.0 - 5.0 - 4.2 - 4.0 - 3.8 - 3.6 - 3.4 - 3.2 - 3.0 - 2.75
 LREM/HREM  89.7  81.4  67.2  59.4  43.3  49.7  36.7  28.0  26.2  19.8  16.4
 LREM/PEAK  96.3  91.8  86.6  79.7  73.2  72.8  58.7  56.0  46.1  40.8  35.4
 LREM/INFL  93.0  86.7  79.9  72.3  62.5  60.9  41.2  41.3  31.3  35.3  27.6
 HREM/PEAK  89.5  80.0  68.2  58.5  51.9  50.0  44.5  34.6  24.3  23.2  17.2
 HREM/INFL  87.3  75.8  64.2  54.5  40.7  40.4  34.9  21.8  16.1  17.7  19.2
 PEAK/INFL  95.4  91.1  84.1  77.8  67.0  68.4  58.0  52.8  38.1  26.3  32.0

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

    12153 Reflections written to file C2_gere_fa.hkl for input to SHELXD/E

 Dataset  <|E^2-1|>  Max.resln.(A)
 NAT        0.738      2.152
 LREM       0.735      2.764
 HREM       0.731      2.665
 PEAK       0.733      2.750
 INFL       0.732      2.752

 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 C2_gere_fa.ins written for input to SHELXD:

 TITL C2_gere_fa.ins MAD in C2
 CELL  0.98000  109.02   61.75   71.74   90.00   97.08   90.00
 LATT  -7
 SYMM -X, Y, -Z
 SFAC Se
 UNIT   240
 SHEL 999 3.3
 PATS
 FIND 15
 MIND -1.5 -0.1
 NTRY 1000
 SEED 1
 HKLF 3
 END 

  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
  +  SHELXC for C2_gere finished at 13:45:19 on 15 Dec 2020              +
  ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++