! 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