ample.util.shelxe module¶

Created on 2 Feb 2015

@author: jmht

class MRinfo(shelxe_exe, native_pdb, native_mtz, work_dir=None)[source]¶

Bases: object

An object to analyse Molecular Replacement solutions

Attributes:	work_dir : str Path to the working directory shelxe_exe : str Path to the SHELXE executable stem : str The name for all the SHELXE files originShift : list The origin shift of the MR pdb to native as a list of three floats MPE : float The Mean Phase Error of the MR pdb to the native pdb wMPE : float The weighted Mean Phase Error of the MR pdb to the native pdb

Methods

analyse(mr_pdb)	Use SHELXE to analyse an MR pdb file to determine the origin shift and phase error
mk_native_files(native_pdb, native_mtz)	Create the files required by SHELXE from the native structure

analyse(mr_pdb)[source]¶

Use SHELXE to analyse an MR pdb file to determine the origin shift and phase error

This function sets the MPE, wMPE and originShift attributes.

Parameters:	mr_pdb : str Path to the Molecular Replacement PDB file

mk_native_files(native_pdb, native_mtz)[source]¶

Create the files required by SHELXE from the native structure

Parameters:	native_pdb : str Path to the native PDB file native_mtz : str Path to the native MTZ file