SAD.xinfo

! project crystal information - these will end up in the mtz file
! so keep it punchy! note well - these need to be closed off at the
! end of the input file...

BEGIN PROJECT PROJECT_NAME
BEGIN CRYSTAL CRYSTAL_NAME

BEGIN AA_SEQUENCE

! copy in one-letter AA sequence here - if you have it, since this will
! enable the solvent estimation stuff

END AA_SEQUENCE

BEGIN HA_INFO

! heavy atom information - number per molecule (can also write
! in NUMBER_TOTAL for total number in ASU e.g. from soak.) currently
! this is not used...

ATOM SE
NUMBER_PER_MONOMER 5

END HA_INFO

! wavelength information - the wavelengths need to correspond to the
! header values to about 0.0001A and the F', F'' values should be read
! from e.g. a scan or crossec. these are not currently used but will
! be in future versions.

BEGIN WAVELENGTH SAD
WAVELENGTH
F'
F''
END WAVELENGTH SAD

! sweep information - these are where the images you collected are mapped
! on to wavelengths to which they should belong... note that the wavelength
! here is a NAME corresponding to one of the wavelengths defined above...

BEGIN SWEEP SAD
WAVELENGTH SAD
IMAGE donut_1_001.img
DIRECTORY /path/to/images
END SWEEP SAD

END CRYSTAL CRYSTAL_NAME
END PROJECT PROJECT_NAME