Thanks to Jason Busby and Bernhard Rupp for pointing out that the scattering type should be in columns 77-78, not 78-79. Thanks to others for tips that may well prove useful!
kmj On Wed, Jun 26, 2013 at 3:15 PM, Kevin Jude <kj...@berkeley.edu> wrote: > We are trying to get SAD phases using a Ta6Br12 cluster using phaser. > Sites were found with ShelxD and we have set the ha.pdb in the form: > > ATOM 1 TX HAT 1 24.569 195.940 54.912 1.00 20.00 > TX > > and we define the scatterer in phaser.inp with: > SCATTERING TYPE TX FP = -25.31 FDP = 11.7 FIX OFF > > but get the error: > INPUT ERROR: Type T not element or cluster > > We've tried a few permutations of columns 14-15 and 78-79 of ha.pdb but > phaser hasn't been able to successfully interpret the scattering type. I > haven't been able to find detailed information about the format of the > input pdb file with the HA sites to bypass this error. > > We're using phaser from ccp4-6.3.0 distributed by sbgrid. > > Any help will be much appreciated, > > Kevin Jude >
