TABLE 1.
Crystallographic data collection and model refinement statistics
| Parameter | Se-Met | PytH_PMS | PytH_BIF | PytH_H230A | PytH_S78A |
|---|---|---|---|---|---|
| PDB code | 5Y57 | 5Y5R | 5Y51 | 5Y5V | |
| Data collection | 5/31/2013 | 7/12/2013 | 3/15/2013 | 10/15/2013 | 1/1/2015 |
| Wavelength (Å) | 0.9791 | 0.9792 | 0.9793 | 0.9793 | 0.9791 |
| Temp (K) | 100 | 100 | 100 | 100 | 100 |
| Crystal-to-detector distance (mm) | 300 | 300 | 250 | 300 | 400 |
| Rotation range/image (°) | 1.0 | 1.0 | 1.0 | 1.0 | 0.5 |
| Total rotation range (°) | 720 | 150 | 360 | 90 | 360 |
| Space group | P42212 | P42212 | P42212 | P42212 | P42212 |
| Cell dimensions | |||||
| a, b, c (Å) | 169.02, 169.02, 123.53 | 168.2, 168.2, 123.4 | 168.86, 168.86, 123.86 | 168.38, 168.38, 123.86 | 168.20, 168.20, 123.63 |
| α, β, γ (°) | 90 | 90 | 90 | 90 | 90 |
| Resolution range (Å) | 20.00–1.96 (2.07–1.96) | 20.0–1.96 (2.07–1.96) | 19.92–1.90 (2.00–1.90) | 20.0–2.30 (2.42–2.30) | 20.0–2.98 (3.14–2.98) |
| No. of observed reflections | 7,152,139 (682,781) | 1,467,707 (145,072) | 4,159,477 (602,839) | 580,253 (85,039) | 358,416 (52,344) |
| No. of unique reflections | 125,139 (16,305) | 125,394 (16,979) | 140,256 (20,268) | 75,180 (11,027) | 36,638 (5,259) |
| Multiplicity | 57.2 (41.9) | 11.7 (8.5) | 29.7 (29.7) | 7.7 (7.7) | 9.8 (10.0) |
| Rpim (%)a | 3.7 (28.6) | 6.3 (69.9) | 5.5 (41.8) | 6.3 (37.4) | 9.3 (33.2) |
| Completeness (%) | 98.3 (88.9) | 98.9 (92.9) | 99.9 (100) | 95.4 (97.0) | 99.7 (100.0) |
| I/δ〈I〉 | 12.0 (2.6) | 9.2 (1.2) | 9.1 (2.1) | 8.0 (1.9) | 7.1 (2.2) |
| Structure refinement | |||||
| Total no. of atoms | 11,971 | 12,042 | 11,410 | 11,233 | |
| No. of reflections used | 125,199 | 139,583 | 74,976 | 36,595 | |
| Rwork (%) | 25.5 | 27.3 | 27.0 | 22.4 | |
| Rfree (%) | 30.9 | 32.2 | 32.6 | 28.8 | |
| RMSD bond length (Å) | 0.0093 | 0.011 | 0.0112 | 0.010 | |
| RMSD angles (°) | 1.144 | 1.461 | 1.263 | 1.368 | |
| Ramachandran plot (%) | |||||
| Favored | 94.4 | 97.2 | 94.8 | 92.5 | |
| Allowed | 5.6 | 2.8 | 5.2 | 7.3 | |
| Outlier | 0 | 0 | 0.0 | 0.2 |
a
Precision-indicating merging R factor, i.e., Rpim = ∑hkl[1/(N − 1)]1/2 ∑i|Ii(hkl) − [I(hkl)]|/∑hkl ∑[I(hkl)], where Ii(hkl) and I(hkl) are the observed intensity of measurement i and the mean intensity of the reflection with indices hkl, respectively, and N represents increased redundancy of the measurement.