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SHELXD and SHELXE The structure solution program SHELXD (called XM in the Bruker SHELXTL system, but

Summary: SHELXD and SHELXE
The structure solution program SHELXD (called XM in the Bruker SHELXTL system, but
identical to SHELXD except in the logo) is able to solve larger ab initio problems than
SHELXS-97, and is also useful for locating the heavy atoms or anomalous scatterers from
SIR, SAD, SIRAS or MAD data. From January 2002 SHELXD is available as source and
precompiled binaries for common operating system as part of the SHELX-97 system. XM is
available from Bruker Nonius as part of the SHELXTL system, which includes the whole of
SHELX plus programs not in the public domain such as the interactive molecular graphics
program XP and reflection data manipulation program XPREP. In this documentation both
XM and SHELXD will be referred to as SHELXD; for detailed descriptions of SHELXD see
Usón & Sheldrick (1999) and Schneider & Sheldrick (2002).
For the MAD, SAD, SIR etc. applications of SHELXD the location of the heavy atom sites is
only one step in the structure solution. The new program SHELXE (XE in the Bruker
SHELXTL) can read the .res file containing the heavy atom sites written by SHELXD and
estimate the native phases and the corresponding weights (figures of merit). SHELXE outputs
the phases in an XtalView format .phs file so that a map can be viewed using interactive
graphics or the phases can be improved by density modification using program such as DM,
SOLOMON, RESOLVE etc. SHELXE is robust, fast and simple to use and in favorable
cases it may even prove possible to autotrace the maps from SHELXE directly, e.g. using


Source: Andrews, Anne M. - Huck Institutes of the Life Sciences, Pennsylvania State University


Collections: Biology and Medicine