Table 1.
Crystallographic and refinement statistics of CYP164A2 and the econazole-CYP164A2 complex
| Parameterb | Value (value forhighest-resolution shell)a |
||||
|---|---|---|---|---|---|
| CYP164A2 high resolution | CYP164A2 peak | CYP164A2 inflection | CYP164A2 remote | CYP164A2-econazole complex | |
| Wavelength (Å) | 0.911 | 1.739 | 1.742 | 1.704 | 0.979 |
| Resolution range (Å) | 92.45–1.9 (2.0–1.9) | 50–2.5 (2.6–2.5) | 50–2.5 (2.6–2.5) | 50–2.5 (2.6–2.5) | 70.2–2.1 (2.2–2.1) |
| Space group | C2 | P22121 | |||
| Unit cell | a = 178.4 Å, b = 102.8 Å, c = 92.4 Å, α = γ = 90°, β = 90.1° | a = 38.8 Å, b = 85.8 Å, c = 121.9 Å, α = β = γ = 90° | |||
| Completeness (%) | 99.5 (95.1) | 98.6 (85.4) | 98.8 (86.5) | 98.7 (86.3) | 97.1 (92.1) |
| No. of reflections | 131,656 (10,886) | 57,147 (4,139) | 56,848 (4,112) | 57,059 (4,163) | 22,538 (3,041) |
| Redundancy | 10.3 (7.3) | 7.3 (6) | 7.3 (6) | 7.3 (5.9) | 11.7 (11.7) |
| I/σI | 32.1 (1.9) | 13.1 (3.0) | 22.2 (3.1) | 26.1 (4.0) | 17.7 (5.7) |
| Rsym | 0.065 (0.676) | 0.093 (0.347) | 0.09 (0.337) | 0.079 (0.266) | 0.109 (0.501) |
| Refinement statistics | |||||
| Total no. of reflections | 124,989 (8,826) | 22,446 (1,448) | |||
| Rwork | 0.183 | 0.200 | |||
| Rfree | 0.202 | 0.232 | |||
| RMSD of bond lengths (Å) | 0.01 | 0.006 | |||
| RMSD of bond angles (°) | 1.25 | 0.931 | |||
| No. of protein atoms | 8,961 | 3,055 | |||
| No. of solvent molecules | 718 | 115 | |||
a
Values in parentheses refer to data from the highest-resolution shell.
b
Rsym=ΣhklΣl|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl). Rwork=Σhkl|F0(hkl)− FC(hkl)|/Σh|F0(hkl)| for main set (95%) of reflections used for refinement. Rfree=Σhkl|F0(hkl)− FC(hkl)|/Σh∣F0(hkl)∣ calculated using subset (5%) of reflections not used in refinement.