wwPDB validation report of PDB entry 1SOU

5,10-methenyltetrahydrofolate synthetase

structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy

FINAL REFINEMENT IN EXPLICIT SOLVENT WITH LEONARD-JONES AND ELECTROSTATIC POTENTIALS. BACKBONE AND SIDECHAIN ASSIGNMENTS WERE DETERMINED MANUALLY FROM TRIPLE-RESONANCE NMR DATA. NOE DISTANCE RESTRAINTS WERE DERIVED MANUALLY FROM NOESY DATA. THE STRUCTURE IS BASED ON 1235 RESTRAINTS: 938 NOE DISTANCE RESTRAINTS, 112 H-BOND RESTRAINTS (56 H-BONDS), AND 185 DIHEDRAL RESTRAINTS. PHI DIHEDRAL RESTRAINTS WERE DERIVED FROM THE HNHA EXPERIMENT AND TALOS. PSI DIHEDRAL RESTRAINTS WERE DERIVED FROM NOE RATIOS, SECONDARY STRUCTURE PROPENSITIES EVIDENT IN PRELIMINARY STRUCTURES, ALPHA CARBON CHEMICAL SHIFTS, AND TALOS. RESIDUES 1-2 AND 182-194 ARE UNSTRUCTURED TERMINI IN THIS ENSEMBLE.

AT Brunger, GM Clore, J Kuszewski, CD Schwieters, N Tjandra

NMR structure of Aquifex aeolicus 5,10-methenyltetrahydrofolate synthetase: Northeast Structural Genomics Consortium Target QR46

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