TY  - JOUR
AU  - Schröder, Gunnar
TI  - Hybrid methods for macromolecular structure determination: experiment with expectations
JO  - Current opinion in structural biology
VL  - 31
SN  - 0959-440X
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - FZJ-2015-05065
SP  - 20 - 27
PY  - 2015
AB  - Studies of large and heterogeneous macromolecules often yield low-resolution data that alone does not suffice to build accurate atomic models. Adding information from molecular simulation or other structure prediction methods can lead to models with significantly better quality. Different strategies are discussed to combine experimental data with results from simulation and prediction. This review describes recent approaches for building atomic models with a focus on X-ray diffraction and single-particle cryo-electron microscopy (cryo-EM) data. In addition, both cryo-EM and X-ray diffraction provide information on molecular dynamics. Therefore, the best description of molecular structures is often by an ensemble of models. It furthermore becomes apparent that using raw data for the modeling ensures that all information obtained by the experiment can be fully exploited. It is also important to quantify the errors of both experiment and simulation to correctly weigh their different contributions.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000357706000005
C6  - pmid:25795086
DO  - DOI:10.1016/j.sbi.2015.02.016
UR  - https://juser.fz-juelich.de/record/202942
ER  -