wwPDB validation report of PDB entry 2KEC

SDF-1, C-X-C motif chemokine 12, Pre-B cell growth-stimulating factor, PBSF, hIRH, SDF-1-alpha(3-67)

AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT, CXCL12 STRUCTURES ARE BASED ON A TOTAL OF 1196 NOE CONSTRAINTS ( 336 INTRA, 251 SEQUENTIAL, 218 MEDIUM, 391 LONG RANGE) AND 72 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS.

Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.

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