. Author manuscript; available in PMC: 2012 Jul 15.

Published in final edited form as: J Mol Biol. 2011 May 17;410(3):447–460. doi: 10.1016/j.jmb.2011.05.016

Table 2.

Data Refinement Statistics.

	KpHpxA - SeMet	KpHpxA - C79S/C184S - allantoin	KpHpxA - C79S/C184S - 5-acetylhydantion
resolution (Å)	50.0 - 2.1	50.0 - 2.0	50.0 - 1.82
no. of protein atoms	3542	3573	3518
no. of ligand atoms	0	14	22
no. of water atoms	190	302	446
no. of reflections in working set	32 766	37 463	49 799
no. of reflections in test set	1 740 (5 %)	1 974 (5 %)	2675 (5%)
R factor^a (%)	20.5	22.2	20.8
R_free^b (%)	23.9	24.6	22.2
rmsd bonds (Å)	0.007	0.005	0.005
rmsd angles (°)	1.013	0.927	0.927
mean B factor (Å²)	32.9	31.6	19.9
Ramachandran plot
most favored (%)	94.3	95.2	95.2
additionally allowed (%)	5.7	4.8	4.8
generously allowed (%)	0.0	0.0	0.0
disallowed (%)	0.0	0.0	0.0

R factor = Σ_hkl||F_obs|−k|F_calc||/Σ_hlk|F_obs|, where F_obs and F_calc are observed and calculated structure factors respectively.

For R_free, the sum is extended over a subset of reflections (5%) excluded from all stages of refinement.