Table III.

Refinement statistics

Resolution (Å)2.151.8
Rfree (test set size/count)0.247 (9.9%/2510)0.225 (4.8%/1852)
R work a 0.2010.181
No. of HLA-A2 atoms30673067
No. of peptide atoms6069
No. of solvent molecules265341
No. of metal atoms01
rmsd bonds (Å)0.0080.013
rmsd angles (°)1.41.6
rmsd dihedral (°)25.325.3
rmsd improper (°)0.810.96
B〉 (Å2) (chain A, B, C, solvent, metal)32.4, 27.0, 23.7, 35.4, N/A25.7, 21.8, 22.3, 36.2, 21.7
Ramachandran plot (%) (favorable, additional, generous, disallowed)90.1/9.3/0.6/092.5/7.2/0.3/0
  • a Rwork and Rfree = Σ|Fo| − |Fc|/Σ |Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree was calculated with 10% of the reflections not used in refinement for HLA-ALG and 5% of reflections for HLA-ELA.