Table 2.
TkTrpD data collection and refinement statisticsa
| Data collection | Free TkTrpD | TkTrpD‐Zn2+ |
|---|---|---|
| Wavelength (Å) | 0.96598 | 1.03320 |
| Beamline | MASSIF‐1, ESRF | P13, PETRA III |
| Detector | PILATUS 2M | PILATUS 6M |
| Temperature (K) | 100 | 100 |
| Space group | P212121 | P22121 |
| Unit cell, a, b, c (Å) | 83.9, 85.6, 180.8 | 42.6, 81.3, 179.4 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Mosaicity (°) | 0.05 | 0.19 |
| Resolution range (Å) | 49.27–1.91 (1.98–1.91) | 48.19–2.42 (2.50–2.42) |
| Total no. of measurements | 453 345 | 172 488 |
| No. of unique reflections | 100 253 | 24 674 |
| Completeness (%) | 98.8 (95.9) | 99.8 (99.0) |
| Multiplicity | 4.5 (4.6) | 7.0 (7.2) |
| <I/σ (I)> | 9.5 (1.5) | 9.6 (1.4) |
| R meas 48 (%) | 10.2 (113) | 17.2 (152) |
| CC1/2 49 | 0.997 (0.536) | 0.997 (0.467) |
| Overall B factor from Wilson plot (Å2) | 28.9 | 59.0 |
| Refinement | ||
| Resolution | 49.27–1.91 (1.98–1.91) | 48.19–2.42 (2.50–2.42) |
| No. of reflections (working/test) | 95 240/4930 | 23 378/1230 |
| R cryst/R free (%) | 18.6/23.5 | 20.4/25.3 |
| No. of protein atoms | 9635 | 4835 |
| No. of water molecules | 971 | 127 |
| No. of protein ligands | – | 9 (6Zn2+, 2Na+, 1Cl−) |
| rmsd in bond lengths (Å) | 0.012 | 0.010 |
| rmsd in bond angles (°) | 1.16 | 1.41 |
| Residues in most favorable regions (%) | 96.0 | 96.0 |
| Residues in additionally allowed regions (%) | 3.3 | 3.9 |
| Average B factor (Å2) | ||
| Protein | 35.9 | 52.6 |
| Water | 41.9 | 52.4 |
| Ligands | – | 66.3 |
| PDB id | 5NOE | 5NOF |
a
Values in parentheses are for the outer resolution shell.