Table 2.
X-ray data collection and refinement statistics.
| CYP11B1 mutant (Metyrapone complex) | |
|---|---|
| Data collection | |
| Beamline (SPring-8) | BL41XU |
| Space group | P212121 |
| Wavelength (Å) | 1.0 |
| Cell dimensions, a, b, c (Å) | 75.18, 84.60, 85.61 |
| Resolution (Å) a | 50–1.40 (1.48–1.40) |
| Observed reflections | 1816384 |
| Unique reflections | 105301 |
| Average I/σ (I)a | 29.3 (2.1) |
| Completeness (%) a | 97.6 (90.0) |
| Redundancy a | 17.2 (14.4) |
| CC1/2 | 100.0 (76.3) |
| Rmeas (%) a,b | 4.6 (117.4) |
| Wilson B-factor (Å2) | 30.7 |
| Refinement | |
| Rwork (%) c | 14.0 |
| Rfree (%) c | 16.3 |
| Average B value (Å2) | 28.9 |
| R.m.s.d bond (Å) | 0.008 |
| R.m.s.d angles (°) | 1.53 |
| Ramachandran plot | |
| Favored region (%) | 97.0 |
| Outlier regions (%) | 0.0 |
| PDB entry | 7E7F |
a
Values in parentheses are for the highest-resolution shell.
b
Rmeas = Σhkl{n/(n-1)}1/2 Σi|Ii(hkl)-<I(hkl)>|/ΣhklΣiIi(hkl), where n is the multiplicity of reflection hkl, and <I(hkl)> is the average intensity of i observations.
c
Rwork = Σhkl|Fobs(hkl) - Fcalc(hkl)|/ΣhklFobs(hkl), where Fobs and Fcalc are the observed and calculated structure factors, respectively. Rfree was calculated with 5% of the reflections.