ArticleActa crystallographica. Section D, Biological crystallography2014
Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences.
Article in Acta crystallographica. Section D, Biological crystallography, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Solution Domain Dynamics of Monomeric SARS-CoV‑2 Main Protease Revealed by Optimized NMR Residual Dipolar Coupling Measurements.ACS physical chemistry Au · 2026Article
- NMR-driven structure-based drug discovery by unveiling molecular interactions.Communications chemistry · 2025Review
- Structural Evolution of Paramagnetic Lanthanide Compounds in Solution Compared to Time- and Ensemble-Average Structures.Journal of the American Chemical Society · 2023Article
- Characterizing conformational ensembles of multi-domain proteins using anisotropic paramagnetic NMR restraints.Biophysical reviews · 2022Review
- Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platformIUCrJ · 2022Article
- Increased usability, algorithmic improvements and incorporation of data mining for structure calculation of proteins with REDCRAFT software package.BMC bioinformatics · 2020Article
- The Photocatalyzed Thiol-ene reaction: A New Tag to Yield Fast, Selective and reversible Paramagnetic Tagging of Proteins.Chemphyschem : a European journal of chemical physics and physical chemistry · 2020Article
- On the complementarity of X-ray and NMR data.Journal of structural biology: X · 2020Article
- Assessing Structural Preferences of Unstructured Protein Regions by NMR.Biophysical journal · 2019Article
- C-terminal Redox Domain ofAntioxidants (Basel, Switzerland) · 2019Article
- Integrative Approaches in Structural Biology: A More Complete Picture from the Combination of Individual Techniques.Biomolecules · 2019Review
- Joint X-ray/NMR structure refinement of multidomain/multisubunit systems.Journal of biomolecular NMR · 2019Article
- Overview of refinement procedures within REFMAC5: utilizing data from different sources.Acta crystallographica. Section D, Structural biology · 2018Article
- Long-range paramagnetic NMR data can provide a closer look on metal coordination in metalloproteins.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2018Article
- Structures of PGAM5 Provide Insight into Active Site Plasticity and Multimeric Assembly.Structure (London, England : 1993) · 2017Article
- Identification of productive and futile encounters in an electron transfer protein complex.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
- A protocol for the refinement of NMR structures using simultaneously pseudocontact shift restraints from multiple lanthanide ions.Journal of biomolecular NMR · 2016Article
- Residue-level global and local ensemble-ensemble comparisons of protein domains.Protein science : a publication of the Protein Society · 2015Article
- Delicate conformational balance of the redox enzyme cytochrome P450cam.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Integrative, dynamic structural biology at atomic resolution--it's about time.Nature methods · 2015Review
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6 authors.
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Abstract
The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. Since NMR and X-ray data are complementary, when a single structure is consistent with both sets of data and still maintains reasonably `ideal' geometries, the reliability of the derived atomic model is expected to increase. The program was tested on five different proteins: the catalytic domain of matrix metalloproteinase 1, GB3, ubiquitin, free calmodulin and calmodulin complexed with a peptide. In some cases the joint refinement produced a single model consistent with both sets of observations, while in other cases it indicated, outside the experimental uncertainty, the presence of different protein conformations in solution and in the solid state.
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