wwPDB validation report of PDB entry 5WAH

SOLUTION NMR STRUCTURE OF SIGLEC-5 BINDING DOMAIN FROM STREPTOCOCCAL BETA PROTEIN

Structure determination was performed by running CYANA and AS-DP in parallel using NOE-based distance constraints and PHI, PSI and CHI1 dihedral angle constraints from TALOS-N. Consensus peak assignments were selected and used in iterative refinement with CYANA. 20 conformers with the lowest target function out of 100 were further refined by simulated annealing in explicit water bath using the program CNS with PARAM19 force field and upper limit distance constraints relaxed by 5%

Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

geometric validation package for ligand chemistry in protein x-ray structures

assessment of nmr assigned chemical shifts

geometric validation of nmr ensemble structure

20191225.v01 (using entries in the PDB archive December 25th 2019)

domain identification of nmr ensemble structure

classification of nmr ensemble structure

nmr chemical shift validation and reference correction

random coil index prediction from nmr chemical shifts