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Evaluating the solution from MrBUMP and BALBES

DOI: 10.1107/S0907444911007530 DOI Help

Authors: Ronan Keegan (Research Complex at Harwell) , Fei Long (University of York) , Vincent J. Fazio (CSIRO Molecular and Health Technologies) , Martyn Winn (Science and Technology Facilities Council (STFC)) , Garib N. Murshudov (University of York) , Alexei A. Vagin (University of York)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Biological Crystallography , VOL 67 (4) , PAGES 313 - 323

State: Published (Approved)
Published: April 2011

Open Access Open Access

Abstract: Molecular replacement is one of the key methods used to solve the problem of determining the phases of structure factors in protein structure solution from X-ray image diffraction data. Its success rate has been steadily improving with the development of improved software methods and the increasing number of structures available in the PDB for use as search models. Despite this, in cases where there is low sequence identity between the target-structure sequence and that of its set of possible homologues it can be a difficult and time-consuming chore to isolate and prepare the best search model for molecular replacement. MrBUMP and BALBES are two recent developments from CCP4 that have been designed to automate and speed up the process of determining and preparing the best search models and putting them through molecular replacement. Their intention is to provide the user with a broad set of results using many search models and to highlight the best of these for further processing. An overview of both programs is presented along with a description of how best to use them, citing case studies and the results of large-scale testing of the software.

Journal Keywords: MrBUMP; BALBES; molecular replacement

Subject Areas: Technique Development

Diamond Offline Facilities: Diamond Light Source Computing Group
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