Table 1. Results of the refinement against the X-ray data for UBQ.

Models	R.m.s.d.† ()	R (%)	R free (%)	R.m.s.d. bond lengths ()	R.m.s.d. bond angles ()	Allowed /‡ (%)	No. of bad contacts
PDB§		19.1 (17.6)¶	20.1	0.014	1.71	100.0	1
1	1.125	17.9	19.7	0.016	1.89	100.0	0
2	1.056	18.0	19.7	0.014	1.79	98.5††	2
3	1.018	18.3	20.1	0.015	1.80	98.5††	1
4	1.082	18.1	20.2	0.015	1.83	98.5††	2
5	0.358	17.8	19.0	0.016	1.85	100.0	0
Ensemble‡‡		17.9	20.4

^†Compared with the SAR PDB structure.

^‡Including core and allowed regions of the Ramachandran plot (PROCHECK).

^§Following one round of simulated-annealing refinement of the PDB structure (1ubq).

^¶ R factor reported in the original publication. It may differ from the SAR value owing to the use of different parameters and approximations for the R-factor calculations and the bulk-solvent correction.

^††The remaining 1.5% belongs to the generously allowed region of the Ramachandran plot.

^‡‡The ensemble consists of models 15.