6M2U
The crystal structure of benzoate coenzyme A ligase double mutant (H333A/I334A) in complex with 2-chloro-1,3-thiazole-5-carboxylate-AMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2019-06-19 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.524, 94.656, 94.355 |
| Unit cell angles | 90.00, 104.98, 90.00 |
Refinement procedure
| Resolution | 29.816 - 1.709 |
| R-factor | 0.1702 |
| Rwork | 0.170 |
| R-free | 0.20580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6m2o |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.017 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.816 | 1.709 |
| High resolution limit [Å] | 1.709 | 1.709 |
| Number of reflections | 105468 | 105468 |
| <I/σ(I)> | 33.03 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.7 | |
| CC(1/2) | 0.970 | 0.887 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | PEG 4000, 0.1 M sodium chloride, 0.2 M MES |
