TABLE 1

Data collection and refinement statistics

CYP1A1/GDC-0339 (6O5Y)
Data collection
 Space groupP212121
 Cell dimensions (Å)65.15, 195.90, 236.98
 Molecules/a.u.4
 Resolution (Å)a50.00–3.16 (3.21–3.16)
 Total reflectionsa343,766 (13,457)
 Unique reflectionsa52,336 (2539)
 Redundancya6.6 (5.3)
 Rpima0.102 (0.786)
 <I/σ(I)>a16.5 (1.8)
 CC1/2a0.991 (0.490)
 Completeness (%)a99.6 (97.6)
Refinement
 Resolution (Å)49.32–3.17
 No. reflections52,207
 R/Rfree (%)24.0/26.7
 Ramachandran (%) Favored/Allowed/Outliers92.39/6.90/0.71
No. non-H atoms/B factors (Å2)
 Protein14,918/81.27
 Ligand32/87.42
 Heme172/68.31
 NO34/64.02
 Water10/61.61
RMSD bond (Å)0.005
RMSD angle (°)0.706
Coordinate error (max. Likelihood based) (Å)0.43
  • a Statistics for highest resolution shell shown in parentheses.