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Bernhard Rupp wrote:
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That's been done, of course:
Furnham N, Blundell TL, DePristo MA, Terwilliger TC, "Is one solution good
enough?".
Nature StructuralMolecular Biology 13, pp184-5 (2006).
and before then
Concanavalin in a dimeric crystal form: revisiting structural accuracy and
molecular flexibility. K.Kantardjieff, P.Höchtl, B.Segelke, F.-M. Tao and
B.Rupp. Acta Crystallogr D58:735-743 (2002)
http://www.ruppweb.org/cvs/br/Kantardjieff_2002_actaD_ConA_SNW_flexibility.p
df
Cheers, BR
and before then
===============
Highly constrained multiple-copy refinement of protein crystal structures
Matteo Pellegrini 1, Niels Grønbech-Jensen 1 2, Jennifer A. Kelly 1,
Gaston M.U. Pfluegl 1, Todd O. Yeates 1 *
and before then
===============
Acta Cryst. (1995). D51, 85-92 [ doi:10.1107/S0907444994007158 ]
Time-averaging crystallographic refinement: possibilities and
limitations using [alpha]-cyclodextrin as a test system
C. A. Schiffer, P. Gros and W. F. van Gunsteren
Abstract: The method of time-averaging crystallographic refinement is
assessed using a small molecule, [alpha]-cyclodextrin, as a test system.
A total of 16 refinements are performed on simulated data. Three
resolution ranges of the data are used, the memory relaxation time of
the averaging is varied, and several overall temperature factors are
used. The most critical factor in the reliable application of
time-averaging is the resolution of the data. The ratio of data to
molecular degrees of freedom should be large enough to avoid overfitting
of the data by the time-averaging procedure. The use of a free R-factor
can aid in determining whether time-averaging can be reliably applied.
Good ensembles of structures are obtained using data up to 1.0 or 2.0 Å
resolution. Comparison of electron-density maps from time-averaging
refinement and anisotropic temperature-factor refinement indicates that
the former technique yields a better representation of the exact data
than the latter.
--
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Dept. of Medical Microbiology & Immunology
University of Alberta
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phone: 1-780-492-0042
fax: 1-780-492-7521
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