i'm trying to get an xray.structure object from a pdb file, as i'm interested on using both this and a Miller array coming from a reflection file to calculate correlation coefficients between Fobs and Fcalc. For this purpose, i was searching for something that will do the same as the iotbx.pdb.xray_structure.as_pdb_file but the other way around. Is there such a tool? I've look for a while but as i'm new to all that maybe i missed something.

Thanks in advance and my excuses if is a too evident question,

Claudia Millán (cmncri@ibmb.csic.es)

Institut de Biologia Molecular de Barcelona (IBMB-CSIC)

Barcelona, Spain