Table 1.

Refinement statistics

Inhibitor boundAI-III-52
Resolution (Å)50–3.1 (3.21–3.10)
No. reflections16,738 (1,581)
Rsym10.0 (52.2)
Completeness97.8 (93.1)
I/σI13.7 (2.3)
Space groupP21
a (Å)56.949
b (Å)114.140
c (Å)73.499
Reflections used in RFREE5%, 808
No. protein atoms4,703
No. DNA atoms892
No. inhibitor atoms24
No. solvent atoms0
RFACTOR22.9 (33.2)
RFREE30.5 (39.5)
r.m.s. deviations from ideal stereochemistry
    Bond lengths (Å)0.017
    Bond angles (°)1.9
    Impropers (°)3.94
    Dihedrals (°)23.8
Mean B factor; all atoms (Å3)60.4
  • NOTE: Rsym = ∑∣IiIm∣ / ∑Im, where Ii is the intensity of the measured reflection and Im is the mean intensity of all symmetry related reflections. Numbers in parentheses represent final shell of data.