Table 1. Crystallographic data for Val58Ile ds-TrpR with and without L-Trp.
Values in parentheses are for the highest resolution shell.
| Val58Ile TrpR (cleaved) | Val58Ile TrpR with L-Trp (cleaved) | Val58Ile TrpR (uncleaved) | |
|---|---|---|---|
| PDB code | 6st6 | 6st7 | 7os9 |
| Data-collection and processing statistics | |||
| Diffraction source | ID30A-3, ESRF | P11, DESY | P13, DESY |
| Resolution range (Å) | 45.45–2.05 (2.12–2.05) | 45.57–2.45 (2.54–2.45) | 62.47–2.45 (2.54–2.45) |
| Wavelength (Å) | 0.968 | 1.033 | 0.97625 |
| Space group | P6122 | P6122 | P6122 |
| a, b, c (Å) | 85.26, 85.26, 115.32 | 86.83, 86.83, 114.56 | 85.75, 85.75, 115.56 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Total No. of reflections | 713714 (73803) | 103747 (10150) | 361387 (41671) |
| No. of unique reflections | 16145 (1570) | 9881 (1543) | 9744 (937) |
| Completeness (%) | 99.88 (99.94) | 99.9 (99.90) | 99.95 (100.00) |
| Multiplicity | 44.2 (47.0) | 10.5 (10.6) | 37.1 (44.5) |
| 〈I/σ(I)〉 | 34.59 (1.74) | 17.52 (0.78) | 33.33 (2.78) |
| Wilson B factor (Å2) | 51.11 | 81.03 | 93.79 |
| R merge (%) | 7.6 (262.3) | 6.27 (209.5) | 7.0 (195.0) |
| R meas (%) | 7.7 (265.2) | 6.582 (219.8) | 7.2 (197.0) |
| CC1/2 | 1 (0.81) | 1 (0.43) | 0.99 (0.93) |
| CC* | 1 (0.95) | 1 (0.78) | 1 (0.98) |
| Refinement statistics | |||
| Final R work (%) | 26.76 (37.30) | 25.53 (38.79) | 25.46 (39.55) |
| Final R free (%) | 30.14 (35.27) | 28.56 (50.83) | 27.94 (42.32) |
| Clashscore | 1.15 | 1.14 | 0.55 |
| R.m.s. deviations | |||
| Bonds (Å) | 0.001 | 0.002 | 0.002 |
| Angles (°) | 0.38 | 0.42 | 0.41 |
| Ramachandran favored (%)† | 99.03 | 100 | 99.08 |
| Ramachandran allowed (%) | 0.97 | 0 | 0.92 |
| No. of macromolecules | 1 | 1 | 1 |
| No. of protein residues | 105 | 105 | 108 |
| No. of ligands | |||
| IPA | 6 | 1 | 0 |
| L-Trp | 0 | 1 | 0 |
| No. of waters | 52 | 20 | 11 |
| Average B factor (Å2) | 73.88 | 96.33 | 113.92 |
| No. of TLS groups | 1 | 3 | 1 |
†
According to analysis with MolProbity (Chen et al., 2010 ▸).