#CCP4I VERSION CCP4Interface 1.4.4
#CCP4I SCRIPT DEF shelx_cde
#CCP4I DATE 10 Apr 2006  08:22:12
#CCP4I USER pjx
#CCP4I JOB_ID 14
#CCP4I PROJECT SHELX_TEST
#CCP4I TASKNAME shelx_cde
#CCP4I LOG_FILE 14_shelx_cde.log
#CCP4I EDIT_SCRIPT 0
#CCP4I HTML_LOG 0
#CCP4I REMOTE 0
#CCP4I SERVER_HOST localhost
#CCP4I SERVER_PORT 4441

TITLE                     "SAD test example"
INPUT_FILES               SCALIN_HA
OUTPUT_FILES              " HKL_NATIVE HKL_FA XYZOUT PHSOUT PHSIOUT"
SHELXC_EXPT               SAD
SHELXC_INPUT_FORMAT       SCA
SHELXC_MTZ_INPUT          INTENSITIES
RUN_SHELXC                1
RUN_SHELXD                1
RUN_SHELXE                1
SHELX_START               SHELXC
USE_NATIVE                1
NATIVE_TYPE               FRIEDEL
DISPLAY_NATIVE            YES
HKL_NATIVE                thau-nat_shelx_nat1.hkl
DIR_HKL_NATIVE            SHELX_TEST
HKL_FA                    thau-nat_shelx_fa1.hkl
DIR_HKL_FA                SHELX_TEST
HKLIN                     ""
DIR_HKLIN                 SHELX_TEST
IMEAN                     ""
SIGIMEAN                  ""
Ip                        ""
SIGIp                     ""
Im                        ""
SIGIm                     ""
IHAp                      ""
SIGIHAp                   ""
IHAm                      ""
SIGIHAm                   ""
IPEAKp                    ""
SIGIPEAKp                 ""
IPEAKm                    ""
SIGIPEAKm                 ""
IINFLp                    ""
SIGIINFLp                 ""
IINFLm                    ""
SIGIINFLm                 ""
ILREMp                    ""
SIGILREMp                 ""
ILREMm                    ""
SIGILREMm                 ""
IHREMp                    ""
SIGIHREMp                 ""
IHREMm                    ""
SIGIHREMm                 ""
FMEAN                     ""
SIGFMEAN                  ""
Fp                        ""
SIGFp                     ""
Fm                        ""
SIGFm                     ""
FHAp                      ""
SIGFHAp                   ""
FHAm                      ""
SIGFHAm                   ""
FPEAKp                    ""
SIGFPEAKp                 ""
FPEAKm                    ""
SIGFPEAKm                 ""
FINFLp                    ""
SIGFINFLp                 ""
FINFLm                    ""
SIGFINFLm                 ""
FLREMp                    ""
SIGFLREMp                 ""
FLREMm                    ""
SIGFLREMm                 ""
FHREMp                    ""
SIGFHREMp                 ""
FHREMm                    ""
SIGFHREMm                 ""
SCALIN_NAT                ""
DIR_SCALIN_NAT            SHELX_TEST
SCALIN_HA                 /home/pjx/SHELX/CCP4i_TEST/DATA/thau-nat.hkl
DIR_SCALIN_HA             "Full path.."
SCALIN_PEAK               ""
DIR_SCALIN_PEAK           SHELX_TEST
SCALIN_INFL               ""
DIR_SCALIN_INFL           SHELX_TEST
SCALIN_LREM               ""
DIR_SCALIN_LREM           SHELX_TEST
SCALIN_HREM               ""
DIR_SCALIN_HREM           SHELX_TEST
SHELXD_INS                ""
DIR_SHELXD_INS            SHELX_TEST
SHELXD_FA                 ""
DIR_SHELXD_FA             SHELX_TEST
SHELXE_NAT                ""
DIR_SHELXE_NAT            SHELX_TEST
SHELXE_FA                 ""
DIR_SHELXE_FA             SHELX_TEST
SHELXE_RES                ""
DIR_SHELXE_RES            SHELX_TEST
XYZOUT                    thau-nat_shelx1.pdb
DIR_XYZOUT                SHELX_TEST
SHELXE_OUTPUT_FORMAT      PHS
PHSOUT                    thau-nat_shelx1.phs
DIR_PHSOUT                SHELX_TEST
PHSIOUT                   thau-nat_shelx_i1.phs
DIR_PHSIOUT               SHELX_TEST
HKLOUT                    thau-nat_shelx_phs1.mtz
DIR_HKLOUT                SHELX_TEST
HKLOUT_INV                thau-nat_shelx_phs_i1.mtz
DIR_HKLOUT_INV            SHELX_TEST
USE_HEADER                1
SPACE_GROUP               P41212
SHELX_SPACE_GROUP         P41212
INVERTED_SPACE_GROUP      P43212
CELL_1                    58.036
CELL_2                    58.036
CELL_3                    151.29
CELL_4                    90.0
CELL_5                    90.0
CELL_6                    90.0
USE_HEADER_FROM_MTZ       0
MTZIN                     ""
DIR_MTZIN                 SHELX_TEST
FIND                      17
SFAC                      SE
USE_SHELXC_RESO           0
MAX_RESO                  2.0
MIN_RESO                  999
NTRY                      100
MIND                      1.7
ALLOW_SPECIAL_POS         0
NCYCLES                   40
SOLVENT_CONTENT           0.5
ENANTIOMORPH              BOTH
HA_IN_NATIVE              1
CELL_DATASET              USER
DATASET_MENU              user-defined
DATASET_ALIAS             USER
CELL_NAT1                 ""
CELL_NAT2                 ""
CELL_NAT3                 ""
CELL_NAT4                 ""
CELL_NAT5                 ""
CELL_NAT6                 ""
CELL_PEAK1                ""
CELL_PEAK2                ""
CELL_PEAK3                ""
CELL_PEAK4                ""
CELL_PEAK5                ""
CELL_PEAK6                ""
CELL_INFL1                ""
CELL_INFL2                ""
CELL_INFL3                ""
CELL_INFL4                ""
CELL_INFL5                ""
CELL_INFL6                ""
CELL_LREM1                ""
CELL_LREM2                ""
CELL_LREM3                ""
CELL_LREM4                ""
CELL_LREM5                ""
CELL_LREM6                ""
CELL_HREM1                ""
CELL_HREM2                ""
CELL_HREM3                ""
CELL_HREM4                ""
CELL_HREM5                ""
CELL_HREM6                ""
CELL_HA1                  ""
CELL_HA2                  ""
CELL_HA3                  ""
CELL_HA4                  ""
CELL_HA5                  ""
CELL_HA6                  ""

