TABLE 1.
Crystallographic data and statistics
Numbers in parentheses correspond to the highest resolution shell. r.m.s., root mean square; NA, not applicable.
| CYP130-compound 2 | CYP130-compound 4 | CYP130G243A ligand-free | |
|---|---|---|---|
| PDB ID code | 2WH8 | 2WHF | 2WGY |
| Data collection | |||
| Wavelength (Å) | 1.11587 | 1.11587 | 1.11587 |
| Resolution (Å) | 1.70 | 1.58 | 1.50 |
| Unique reflections | 164,200 | 51,244 | 59,681 |
| Redundancy | 1.8 (1.7)a | 3.6 (3.4) | 3.5 (2.5) |
| Completeness (%) | 96.0 (93.1) | 100.0 (99.6) | 97.0 (78.2) |
| Space group | P1 | C2 | C2 |
| Cell dimensions | |||
| a, b, c (Å) | 53.7, 84.9, 90.2 | 160.9, 53.9, 44.0 | 160.2, 54.1, 43.3 |
| α, β, γ (°) | 96.6, 90.0, 108.4 | 90.0, 96.7, 90.0 | 90.0, 96.2, 90 |
| Molecules in asymmetric unit | 4 | 1 | 1 |
| Solvent content (%) | 41.2 | 39.3 | 41.2 |
| Rsyma (%) | 3.4 (33.1) | 3.7 (44.7) | 3.4 (12.0) |
| I/σ | 19.9 (2.1) | 39.7 (3.1) | 45.3 (9.5) |
| Refinement | |||
| Reflections used in refinement | 142,540 | 54,902 | 54,979 |
| Rcryst (Rfree)b (%) | 19.9/25.9 | 19.6/23.9 | 18.3/21.3 |
| No. of atoms | 13,226 | 3,319 | 3,586 |
| Protein | 12,098 | 3,078 | 3,180 |
| Heme | 172 | 43 | 43 |
| Ligand | 104 | 34 | NA |
| Water/solvent | 851/0 | 164/0 | 323/40 |
| Wilson plot B-values (Å2) | 21.2 | 23.9 | 16.1 |
| Mean B-factor (Å2) | 22.2 | 25.1 | 16.6 |
| Protein (Å2) | 22.5d | 24.8 | 15.7 |
| Heme (Å2) | 11.9d | 15.7 | 10.1 |
| Ligand (Å2) | 32.5d | 4-1: 38.0; 4-2: 43.7 | NA |
| Water (Å2) | 28.4 | 30.0 | 23.9 |
| r.m.s. deviations | |||
| Bond length (Å) | 0.019 | 0.015 | 0.009 |
| Bond angles (°) | 1.8 | 1.7 | 1.2 |
| Ramachandranc (%) | 89.4/10.0/0.2/0.3d | 89.2/10.5/0.3/0.0 | 90.7/9.0/0.3/0.0 |
aRsym = Σ|Ii − 〈I〉|/ΣIi, where Ii is the intensity of the ith observation and 〈I〉 is the mean intensity of reflection.
b Rcryst = Σ‖Fo| − |Fc‖/Σ|Fo|, calculated with the working reflection set. Rfree is the same as Rcryst but calculated with the reserved reflection set.
c PROCHECK program (32), portions of the protein residues in most favored/additional allowed/generously allowed/disallowed regions.
d Averaged for chain A only.