Monte Carlo search with many CPUs: application to 6 dim. molecular replacement

Abstract

METHODS FOR STRUCTURE DETERMINATION C161 many nano-materials, or not crystalline at all, such as glasses. In some cases crystalline and amorphous phases coexist making the traditional crystallographic structure refinement difficult or incomplete. The total scattering pattern, however, contains structural information over all length scales [1] and can be used to obtain a complete structural picture of complex materials. Here we present different applications of this technique including data taken on the new high resolution neutron powder diffractometer NPDF located at the Lujan Neutron Scattering Center at Los Alamos National Laboratory. This instrument is design for total scattering studies using the Pair Distribution Function (PDF) approach. We hope to attract many new users to use total scattering as a tool to fully characterize their materials structurally.

Structural Insight into the Specific Interaction between Murine SHPS-1/SIRPα and Its Ligand CD47

“…43 The initial structure of rSHPS-1 was solved by six-dimensional molecular replacement search with Monte Carlo method, 30 using the V-set Ig domain structure of the anti-testosterone Fab fragment (PDB code 1L7T) as an initial model. The rSHPS-1 structure was refined to an R value of 0.28 and an R free value of 0.36 at 2.8-Å resolution by REFMAC5 but the refinement is still in progress (unpublished result).…”