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Dear Roberto, several points: - hkl2map does pretty much the same as the CCP4 interface to shelx c/d/e (with the advantage that the graphical output from hkl2map is 'live'), so using ccp4i would only be of educational interest for you. - XDS output files are already scaled, you should not use aimless, since shelxc reads XDS files. You can use aimless with the option 'ONLYMERGE', but merging loose important information, there is no point when you want to use shelx c/d/e. Scaling twice hampers you sigma estimates which are quite important for scaling, so don't do it! - ccp4i for sure has the shelxc log file somewhere telling you why it did not produce the ins-file. - as you used hkl2map, it created the shelxc input file as well as the shelxd ins-file, so if you want to know what they look like, take a look in the directory where you used hkl2map. - The only idea I have about the parrot problem is that one of the file conversions went wrong, but this is just a guess. Unless you have only nucleic acids and no protein, you shoudl switch on autotracing in shelxe - if it works, it is the best density modification you can get. Hope this helps a bit, Tim On 06/20/2014 05:54 PM, Roberto Valverde wrote: > Hi CCP4BB, > > First time posting here, greetings! > > I have two questions: > > Question 1: > I am trying to use Shelx C/D/E pipeline to solve single anomalous data. I > processed the data in XDS, and scaled the data in aimless. When I run > shelx c/d/e pipeline I encounter this error: > > #CCP4I TERMINATION STATUS 0 No ins file from shelxc > > > I assume this means there is no instruction file. How do define an > instruction file? > > Question 2: > As an alternative I obtained phases from hkl2map, and wanted to perform > density modification using Parrot. I used the ha.pdb file I obtained from > hkl2map to define the atom sites. The program finished and produced two > possible solutions. Both maps look terrible, far worse than the map > hkl2map produced. What am I doing wrong? > > Thank you, > Roberto > -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A