期刊
STRUCTURE
卷 26, 期 7, 页码 1015-+出版社
CELL PRESS
DOI: 10.1016/j.str.2018.04.016
关键词
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资金
- BBSRC London Interdisciplinary Doctoral Programme
- CSIR-SPMF and Newton Bhbabha PhD Placement Fellowship [MRC MR/M019292/1]
- Welcome Trust Collaborative Award [209250/Z/17/Z]
- Wellcome Trust [209250/Z/17/Z] Funding Source: Wellcome Trust
- BBSRC [BB/K01692X/1] Funding Source: UKRI
- MRC [MR/M019292/1, MR/N009614/1] Funding Source: UKRI
Modeling macromolecular assemblies with restraints from crosslinking mass spectrometry (XL-MS) tends to focus solely on distance violation. Recently, we identified three different modeling features inherent in crosslink data: (1) expected distance between crosslinked residues; (2) violation of the crosslinker's maximum bound; and (3) solvent accessibility of crosslinked residues. Here, we implement these features in a scoring function. cMNXL, and demonstrate that it outperforms the commonlyused crosslink distance violation. We compare the different methods of calculating the distance between crosslinked residues, which shows no significant change in performance when using Euclidean distance compared with the solvent-accessible surface distance. Finally, we create a combined score that incorporates information from3D electron microscopy maps as well as crosslinking. This achieves, on average, better results than either information type alone and demonstrates the potential of integrativemodeling with XL-MS and low-resolution cryoelectron microscopy.
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