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Pathological macromolecular crystallographic data affected by twinning, partial-disorder and exhibiting multiple lattices for testing of data processing and refinement tools

DOI: 10.1038/s41598-018-32962-6 DOI Help

Authors: Ivan Campeotto (University of Leeds; Oxford University; University of Leicester) , Andrey Lebedev (Research Complex at Harwell (RCaH)) , Antoine M. M. Schreurs (Utrecht University) , Louise Kroon-batenburg (Utrecht University) , Edward Lowe (University of Oxford) , Simon E. V. Phillips (University of Leeds; Research Complex at Harwell (RCaH)) , Garib N. Murshudov (MRC-LMB) , Arwen R. Pearson (University of Leeds; Universität Hamburg)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Scientific Reports , VOL 8

State: Published (Approved)
Published: October 2018
Diamond Proposal Number(s): 302

Open Access Open Access

Abstract: Twinning is a crystal growth anomaly, which has posed a challenge in macromolecular crystallography (MX) since the earliest days. Many approaches have been used to treat twinned data in order to extract structural information. However, in most cases it is usually simpler to rescreen for new crystallization conditions that yield an untwinned crystal form or, if possible, collect data from non-twinned parts of the crystal. Here, we report 11 structures of engineered variants of the E. coli enzyme N-acetyl-neuraminic lyase which, despite twinning and incommensurate modulation, have been successfully indexed, solved and deposited. These structures span a resolution range of 1.45–2.30 Å, which is unusually high for datasets presenting such lattice disorders in MX and therefore these data provide an excellent test set for improving and challenging MX data processing programs.

Subject Areas: Biology and Bio-materials


Instruments: I02-Macromolecular Crystallography , I03-Macromolecular Crystallography , I04-Macromolecular Crystallography

Documents:
s41598-018-32962-6.pdf