RECOORD: a recalculated coordinate database of 500+ proteins from the PDB using restraints from the BioMagResBank.
State-of-the-art methods based on CNS and CYANA were used to recalculate the nuclear magnetic resonance (NMR) solution structures of 500+ proteins for which coordinates and NMR restraints are available from the Protein Data Bank. Curated restraints were obtained from the BioMagResBank FRED database. Although the original NMR structures were determined by various methods, they all were recalculated by CNS and CYANA and refined subsequently by restrained molecular dynamics (CNS) in a hydrated environment. We present an extensive analysis of the results, in terms of various quality indicators generated by PROCHECK and WHAT_CHECK. On average, the quality indicators for packing and Ramachandran appearance moved one standard deviation closer to the mean of the reference database. The structural quality of the recalculated structures is discussed in relation to various parameters, including number of restraints per residue, NOE completeness and positional root mean square deviation (RMSD). Correlations between pairs of these quality indicators were generally low; for example, there is a weak correlation between the number of restraints per residue and the Ramachandran appearance according to WHAT_CHECK (r = 0.31). The set of recalculated coordinates constitutes a unified database of protein structures in which potential user- and software-dependent biases have been kept as small as possible. The database can be used by the structural biology community for further development of calculation protocols, validation tools, structure-based statistical approaches and modeling. The RECOORD database of recalculated structures is publicly available from http://www.ebi.ac.uk/msd/recoord.
Nederveen
Aart J
AJ
Bijvoet Center for Biomolecular Research, Utrecht University, Utrecht, The Netherlands.
Doreleijers
Jurgen F
JF
Vranken
Wim
W
Miller
Zachary
Z
Spronk
Chris A E M
CA
Nabuurs
Sander B
SB
Güntert
Peter
P
Livny
Miron
M
Markley
John L
JL
Nilges
Michael
M
Ulrich
Eldon L
EL
Kaptein
Robert
R
Bonvin
Alexandre M J J
AM
D030562:Databases, Protein; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results; D013314:Stress, Mechanical
D011506:Proteins