Details of the synchrotron data collection, structure determination, and refinement statistics are presented in Table 2. Superpostition of the different crystal structures illustrates the location of flexible regions (Figure 1A, 1B).
Data collection, structure solution and refinement.
Crystallization, data collection, structure determination and refinement.
JAG and IPD carried out the diffraction data collection, structure determination.
The details of the data collection, structure refinement, and model quality are shown in Table S2 of the Supporting Information.
Details of the data collection, structure determination, map quality, and refinement are presented in Table 1 and Figure S2.
A.C. performed crystallization, X-ray data collection, structure solution by multiple isomorphous replacement, and solution of the AMPCPP and bicarbonate complexes.
Data collection, structure solution, model building and refinement of HbpA: Complete datasets for apo-HbpA and its FAD complex were collected on beamlines I04 and I04-1, respectively, at the Diamond Light Source (Didcot, UK).
Nearly 45 years ago, the process to determine a small-molecule crystal structure consumed several months, and the bottlenecks were the data-collection, structure-solution and structure-refinements stages [2].
Our data suggests that this may be the case for at most 5% of all structures determined from XRPD; for the majority of cases suspicious structures are just the result of substandard data collection, substandard structure solution or substandard Rietveld refinement.
We thank the staff of beamline 8.3.1 and Chris Waddling at UCSF molecular structure group for help in data collection and structure analysis.
