TABLE 2.
Data collection and refinement statistics
r.m.s.d., root mean square deviation.
| Data set | CYP142A2 C3S (PDB code 4TRI) | CYP142A2 ligand-free (PDB code 4UAX) |
|---|---|---|
| Radiation source | Rigaku RU-200 copper rotating anode | ALS synchrotron BL 8.3.1 |
| Space group | P212121 | P212121 |
| Unit cell dimensions | a = 61.45, b = 96.14, c = and 145.89 Å | a = 56.65, b = 83.52, and c = 94.50 Å |
| Resolution range (Å) (highest shell) | 50 (2.00) | 20 (1.78) |
| Wavelength (Å) | 1.54 | 1.12 |
| Total observations | 260,004 | 226,507 |
| Unique reflections (highest shell) | 56,014 | 42,943 |
| Completeness (%) (highest shell) | 94.3 (90.1) | 98.1 (89.6) |
| CC1/2 highest shell | 0.833 | 0.824 |
| Rsym/Rmeas (highest shell) | 0.086 (0.596)/0.097 (0.680) | 0.084 (0.444)/0.106 (0.558) |
| 〈I/σ〉 (highest shell) | 20.40 (2.41) | 16.05 (2.95) |
| Redundancy (highest shell) | 4.6 (3.9) | 5.3 (4.35) |
| B-factor, Wilson plot (Å2) | 27.1 | 11.4 |
| Reflections used in refinement | 55,965 | 42,890 |
| Resolution range (Å) used in refinement | 29.06 (2.00) | 19.59 (1.78) |
| No. of protein atoms fit | 6,300 | 3,145 |
| No. of heteroatoms fit | 162 | 43 |
| No. of waters fit | 720 | 597 |
| Rwork (%) | 16.3 | 16.7 |
| Rfree (%) | 21.3 | 19.6 |
| r.m.s.d. bond length (Å) | 0.007 | 0.011 |
| r.m.s.d. bond angle | 1.17° | 1.08° |
| Average B, all atoms (Å2) | 28.2 | 17.0 |
| Average B, protein atoms (Å2) | 27.6 | 15.5 |
| Average B, heteroatoms (Å2) | 28.2 | 7.9 |
| Ramachandran residues favored/allowed/outliers | 768/29/1 | 349/17/0 |