Application of the AMPLE cluster-and-truncate approach to NMR ...
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Application of the AMPLE cluster-and-truncate approach to NMR ...
orange (intermediate) or red (worse). Target. PDB code of crystal structur e. Length. (residues. ) PDB code of. NMR ensembl e. ROG class from. CING validation.
Supplementary Table S1: Comparison of FindCore and AMPLE performance on a set of paired, sequence-identical crystal and NMR structures (Mao et al., 2011). The NMR ensembles were classified for structural quality using CING validation (Doreleijers et al., 2012) as green (better), orange (intermediate) or red (worse). Target
PDB code of crystal structur e
Length PDB (residues code of ) NMR ensembl e
ROG class from CING validation
Solved with FindC ore ?
Solved with AMPLE by truncatio n
Yes Yes Yes Yes Yes
Solved with FindCore and ROSETT A refineme nt ? -
BeR31 CcR55 CsR4 CtR107 CtR148 A GmR137 HR1958 HR3646 E MbR242 E MrR110 B OR8C PfR193A SgR42 SoR77 SR213 SR384 SsR10 StR65f XcR50 HR41 PsR293 StR70 DrR147 D SR478 ZR18
* The limited resolution of diffraction data (2.4-2.5 Å) for these cases means failure at the SHELXE step at the end of AMPLE is the likely explanation.
Doreleijers, J. F., Vranken, W. F., Schulte, C., Markley, J. L., Ulrich, E. L., Vriend, G. & Vuister, G. W. (2012). Nucleic Acids Res. 40, D519-24. Mao, B., Guan, R. & Montelione, G. T. (2011). Structure. 19, 757-766.
