Table 1.
Statistics from the structure determination process.
| Protein Database entry: | 1PP9 | 1PPJ |
|---|---|---|
| Inhibitors co-crystallized: | stigmatellin | stigmatellin, antimycin |
| A. DATA REDUCTION | ||
| Unit Cell Dimensions | 139.12 × 171.06 × 227.20 Å | 128.53 × 168.75 × 231.53 Å |
| Solvent content | 58.2 % | 54.7 % |
| VM | 2.97 | 2.74 |
| X-ray wavelength a: | 0.99200 | 0.97977, 1.0000, 1.1000, 1.1808 |
| Unique Reflections | 312369 | 285923 |
| Resolution Range, Å a : | 50 - 2.1 (2.18 - 2.10) | 250. - 2.100 (2.15 - 2.10) |
| “Optical Resolution” b | 1.72 Å | 1.75 Å |
| Completeness : | 97.2% (83%) | 98.1% ( 94.3 %) |
| Data Redundancy: | 5.9 | 5.630 |
| R Merge on I : | 0.12 (>1.0) | 0.149 ( 0.879) |
| <I/σI> | 10.9 (1.037) | 18.6890 (2.819) |
| B. REFINEMENT: | ||
| Resolution | 24.99 - 2.10 (2.15-2.10) | 93.53 - 2.10 (2.15 - 2.10) |
| Data Cutoff (σF) | 0.0 | 0.0 |
| Completeness | 97.3 (91.9) | 97.7% ( 90.3%) |
| # Reflections | 305496 (19066) | 285060 (16565) |
| R Value | 0.250 (0.40) | 0.224 (0.33) |
| Free R Value | 0.287 (0.40) | 0.260 (0.38) |
| Number Of Atoms Used | ||
| Protein Atoms | 31493 | 31181 |
| Heterogen Atoms | 1005 | 962 |
| Solvent Atoms | 1461 | 1406 |
| B Values | ||
| From Wilson Plot | 27.3 Å2 | 33.50 Å2 |
| Mean atomic B Value | 46.9 Å2 | 50.20 Å2 |
| Anisotropic B11, B22, B33 | 15.35, -0.55, -14.81 Å2 | 12.34, -3.71, -8.63 Å2 |
| ESD,- (cross-validated)c | ||
| From Luzzati Plotc | 0.32 Å (0.39 Å) | 0.28 Å ( 0.35 Å) |
| From Sigmaac | 0.43 Å (0.47 Å) | 0.33 Å (0.38 Å) |
| Rms Deviations From Ideality | ||
| Bond Lengths | 0.007 Å | 0.006 Å |
| Bond Angles | 1.5° | 1.4° |
| Dihedral Angles | 21.8° | 21.8° |
| Improper Angles | 1.02° | 0.94° |
| C. VALIDATION: | ||
| Residues in “Most Favored” region of Ramachandran | 92.1% | 92.4% |
| Residues in Ramachandran “disallowed” region | 0.2% | 0.2% |
| Bad Contacts/100 residues | 0.5 | 0.3 |
| Overall G-factor (ProCheck): | 0.4 | 0.4 |
| Real-space R-value | 0.155 | 0.148 |
| Real-space Correlation Coeff. | 0.909 | 0.921 |