7D1D
Crystal structure of Bacteroides thetaiotaomicron glutaminyl cyclase bound to 1-benzylimidazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE TPS 05A |
| Synchrotron site | NSRRC |
| Beamline | TPS 05A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-09-23 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.302, 78.536, 49.221 |
| Unit cell angles | 90.00, 114.51, 90.00 |
Refinement procedure
| Resolution | 44.790 - 1.750 |
| R-factor | 0.1352 |
| Rwork | 0.133 |
| R-free | 0.17950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fuu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.315 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.000 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.065 | 0.526 |
| Number of reflections | 28784 | 2851 |
| <I/σ(I)> | 15.9 | 2 |
| Completeness [%] | 99.9 | 99.6 |
| Redundancy | 3.3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293.15 | 0.2 M NaCl, 0.1 M Bis-Tris, pH 5.5, 25% (w/v) PEG 4000 |
