 |
|
Title
|
|
Generalized X-ray and neutron crystallographic analysis: more accurate and complete structures for biological macromolecules.
|
|
|
Authors
|
|
P.D.Adams,
M.Mustyakimov,
P.V.Afonine,
P.Langan.
|
|
|
Ref.
|
|
Acta Crystallogr D Biol Crystallogr, 2009,
65,
567-573.
|
|
|
PubMed id
|
|
|
|
|
|
Abstract
|
|
|
X-ray and neutron crystallographic techniques provide complementary information
on the structure and function of biological macromolecules. X-ray and neutron
(XN) crystallographic data have been combined in a joint structure-refinement
procedure that has been developed using recent advances in modern computational
methodologies, including cross-validated maximum-likelihood target functions
with gradient-based optimization and simulated annealing. The XN approach for
complete (including hydrogen) macromolecular structure analysis provides more
accurate and complete structures, as demonstrated for diisopropyl
fluorophosphatase, photoactive yellow protein and human aldose reductase.
Furthermore, this method has several practical advantages, including the easier
determination of the orientation of water molecules, hydroxyl groups and some
amino-acid side chains.
|
|
|
|