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Fourier3D : visualization of electron density and solvent‐accessible voids in small‐molecule crystallography
Author(s) -
Spek Anthony L.,
Tooke Duncan M.
Publication year - 2005
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889805009337
Subject(s) - unix , visualization , software , computer science , crystallography , computer graphics (images) , source code , electron density , programming language , physics , chemistry , electron , data mining , quantum mechanics
Although three-dimensional electron density visualization is common in protein crystallography, it is rarely used by small-molecule crystallographers. However, in cases such as disorder and the location of hydrogen atoms, it can prove an invaluable tool in correctly interpreting and modelling a crystal structure. The previously released MCE program (Husak & Kratochvil, 2003) excellently fulfills this role for Windows-based PCs, and has inspired us to create an equivalent program to address the needs of crystallographers using Unix (including Linux). Fourier3D reads map files written by PLATON and generates colour-coded three-dimensional surfaces based on specified critical density levels. The map handling is fully interactive and controlled using a simple GUI. There are several display styles for both surfaces and molecular fragments. A screenshot or POV-Ray input file can be written at any time. Whilst sharing a degree of common code with MCE, Fourier3D additionally introduces: a simplified intuitive cross-platform GUI; improved mouse controls; front and rear slabbing planes; high-quality molecular display styles; solid-surface modes; integrated support for visualization of solvent-accessible voids; no need to recompile for use with very large maps; quick reference help and full on-line documentation. Other Unix software that offers similar display methods includes the powder diffraction package FOX (Favre-Nicolin & Cerny, 2002) and the commercially available maXus program (Bruker AXS).