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

work_dir

Path to the working directory

Type:str
shelxe_exe

Path to the SHELXE executable

Type:str
stem

The name for all the SHELXE files

Type:str
originShift

The origin shift of the MR pdb to native as a list of three floats

Type:list
MPE

The Mean Phase Error of the MR pdb to the native pdb

Type:float
wMPE

The weighted Mean Phase Error of the MR pdb to the native pdb

Type:float
analyse(mr_pdb, cleanup=True)[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