TABLE 1.
Data collection and refinement statistics.
| Protein | CYP125C429L | CYP125C429L | CYP125C429L |
|---|---|---|---|
| Ligand | none | none | LP10 |
| PDB ID | 2X5L | 2XN8 | 2XC3 |
| Data collection | |||
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 54.5, 74.6, 102.2 | 54.4, 76.3, 90.4 | 54.4, 76.4, 90.4 |
| Molecules in AU | 1 | 1 | 1 |
| Wavelength | 1.1159 | 1.1159 | 1.1159 |
| Resolution (Å) | 1.48 | 1.64 | 1.50 |
| Rsym or Rmerge (%) | 7.4 (55.2)1 | 14.3 (37.0) | 4.4 (13.7) |
| I / σI | 9.5 (1.5) | 9.0 (2.2) | 26.0 (6.5) |
| Completeness (%) | 94.9 (71.6) | 99.0 (94.3) | 91.9 (63.0) |
| Redundancy | 4.1 (1.9) | 6.1 (3.3) | 7.1 (4.3) |
| Refinement | |||
| No. reflections | 63143 | 43947 | 53185 |
| Rwork / Rfree (%) | 15.0/20.1 | 14.1/21.0 | 12.2/17.7 |
| No. atoms | |||
| Protein | 3327 | 3236 | 3271 |
| Heme | 43 | 43 | 43 |
| Ligand | none | 30 | |
| Water | 714 | 464 | 584 |
| Mean B value | 18.6 | 16.0 | 16.0 |
| B-factors | |||
| Protein | 16.0 | 14.2 | 13.2 |
| Heme | 9.0 | 9.1 | 8.9 |
| Ligand | none | none | 21.3 |
| Water | 31.2 | 29.0 | 32.0 |
| R.m.s deviations | |||
| Bond lengths (Å) | 0.024 | 0.023 | 0.024 |
| Bond angles (°) | 2.0 | 1.83 | 1.86 |
1
Values in parentheses are for highest-resolution shell.