Holographic methods in X-ray crystallography. IV. A fast algorithm and its application to macromolecular crystallography.
The holographic method makes use of partially modeled electron density and experimentally measured structure-factor amplitudes to recover electron density corresponding to the unmodeled part of a crystal structure. This paper describes a fast algorithm that makes it possible to apply the holographic method to sizable crystallographic problems. The algorithm uses positivity constraints on the electron density and can incorporate a 'target' electron density, making it similar to solvent flattening. The potential for applying the holographic method to macromolecular X-ray crystallography is assessed using both synthetic and experimental data.
Somoza
J R
JR
Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley 94720, USA.
Szöke
H
H
Goodman
D M
DM
Béran
P
P
Truckses
D
D
Kim
S H
SH
Szöke
A
A
D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods*; D006696:Holography / Q000379:methods*; D046911:Macromolecular Substances; D008432:Mathematical Computing; D008836:Micrococcal Nuclease / Q000737:chemistry; D012984:Software
D046911:Macromolecular Substances; D008836:Micrococcal Nuclease