#CCP4I VERSION CCP4Interface 1.4.4
#CCP4I SCRIPT DEF shelx_cde
#CCP4I DATE 10 Apr 2006  08:11:04
#CCP4I USER pjx
#CCP4I JOB_ID 13
#CCP4I PROJECT SHELX_TEST
#CCP4I TASKNAME shelx_cde
#CCP4I LOG_FILE 13_shelx_cde.log
#CCP4I EDIT_SCRIPT 0
#CCP4I HTML_LOG 0
#CCP4I REMOTE 0
#CCP4I SERVER_HOST localhost
#CCP4I SERVER_PORT 4441

TITLE                     "MAD test example"
INPUT_FILES               " SCALIN_PEAK SCALIN_INFL SCALIN_LREM SCALIN_HREM SCALIN_NAT"
OUTPUT_FILES              " HKL_NATIVE HKL_FA XYZOUT PHSOUT PHSIOUT"
SHELXC_EXPT               MAD
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                jia_nat_shelx_nat1.hkl
DIR_HKL_NATIVE            SHELX_TEST
HKL_FA                    jia_nat_shelx_fa1.hkl
DIR_HKL_FA                SHELX_TEST
HKLIN                     ""
DIR_HKLIN                 SHELX
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                /home/pjx/SHELX/CCP4i_TEST/DATA/jia_nat.hkl
DIR_SCALIN_NAT            "Full path.."
SCALIN_HA                 ""
DIR_SCALIN_HA             SHELX
SCALIN_PEAK               /home/pjx/SHELX/CCP4i_TEST/DATA/jia_peak.sca
DIR_SCALIN_PEAK           "Full path.."
SCALIN_INFL               /home/pjx/SHELX/CCP4i_TEST/DATA/jia_infl.sca
DIR_SCALIN_INFL           "Full path.."
SCALIN_LREM               /home/pjx/SHELX/CCP4i_TEST/DATA/jia_lrem.sca
DIR_SCALIN_LREM           "Full path.."
SCALIN_HREM               /home/pjx/SHELX/CCP4i_TEST/DATA/jia_hrem.sca
DIR_SCALIN_HREM           "Full path.."
SHELXD_INS                ""
DIR_SHELXD_INS            SHELX
SHELXD_FA                 ""
DIR_SHELXD_FA             SHELX
SHELXE_NAT                ""
DIR_SHELXE_NAT            SHELX
SHELXE_FA                 ""
DIR_SHELXE_FA             SHELX
SHELXE_RES                ""
DIR_SHELXE_RES            SHELX
XYZOUT                    jia_nat_shelx1.pdb
DIR_XYZOUT                SHELX_TEST
SHELXE_OUTPUT_FORMAT      PHS
PHSOUT                    jia_nat_shelx1.phs
DIR_PHSOUT                SHELX_TEST
PHSIOUT                   jia_nat_shelx_i1.phs
DIR_PHSIOUT               SHELX_TEST
HKLOUT                    jia_nat_shelx_phs3.mtz
DIR_HKLOUT                SHELX
HKLOUT_INV                jia_nat_shelx_phs_i3.mtz
DIR_HKLOUT_INV            SHELX
USE_HEADER                1
SPACE_GROUP               c2221
SHELX_SPACE_GROUP         C2221
INVERTED_SPACE_GROUP      C2221
CELL_1                    96.000
CELL_2                    120.000
CELL_3                    166.130
CELL_4                    90.000
CELL_5                    90.000
CELL_6                    90.000
USE_HEADER_FROM_MTZ       0
MTZIN                     ""
DIR_MTZIN                 SHELX
FIND                      8
SFAC                      SE
USE_SHELXC_RESO           1
MAX_RESO                  ""
MIN_RESO                  999
NTRY                      10
MIND                      ""
ALLOW_SPECIAL_POS         0
NCYCLES                   20
SOLVENT_CONTENT           0.6
ENANTIOMORPH              BOTH
HA_IN_NATIVE              0
CELL_DATASET              PEAK
DATASET_MENU              "peak inflection {high remote} {low remote} user-defined"
DATASET_ALIAS             "PEAK INFL HREM LREM USER"
CELL_NAT1                 ""
CELL_NAT2                 ""
CELL_NAT3                 ""
CELL_NAT4                 ""
CELL_NAT5                 ""
CELL_NAT6                 ""
CELL_PEAK1                96.000
CELL_PEAK2                120.000
CELL_PEAK3                166.130
CELL_PEAK4                90.000
CELL_PEAK5                90.000
CELL_PEAK6                90.000
CELL_INFL1                96.000
CELL_INFL2                120.000
CELL_INFL3                166.130
CELL_INFL4                90.000
CELL_INFL5                90.000
CELL_INFL6                90.000
CELL_LREM1                96.000
CELL_LREM2                120.000
CELL_LREM3                166.130
CELL_LREM4                90.000
CELL_LREM5                90.000
CELL_LREM6                90.000
CELL_HREM1                96.000
CELL_HREM2                120.000
CELL_HREM3                166.130
CELL_HREM4                90.000
CELL_HREM5                90.000
CELL_HREM6                90.000
CELL_HA1                  ""
CELL_HA2                  ""
CELL_HA3                  ""
CELL_HA4                  ""
CELL_HA5                  ""
CELL_HA6                  ""

