Journal
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 69, Issue -, Pages 2194-2201Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0907444913018453
Keywords
molecular replacement; AMPLE; NMR structures; search models
Funding
- Biotechnology and Biological Sciences Research Council [BB/H01330X/1]
- CCP4
- BBSRC [BB/H01330X/1, BB/H013652/1] Funding Source: UKRI
- Biotechnology and Biological Sciences Research Council [BB/H013652/1, BB/H01330X/1] Funding Source: researchfish
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AMPLE is a program developed for clustering and truncating ab initio protein structure predictions into search models for molecular replacement. Here, it is shown that its core cluster-and-truncate methods also work well for processing NMR ensembles into search models. Rosetta remodelling helps to extend success to NMR structures bearing low sequence identity or high structural divergence from the target protein. Potential future routes to improved performance are considered and practical, general guidelines on using AMPLE are provided.
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