2QVX
4-Chlorobenzoyl-CoA Ligase/Synthetase, I303G mutation, bound to 3-Chlorobenzoate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F2 |
| Synchrotron site | CHESS |
| Beamline | F2 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2005-07-31 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.97930 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 127.993, 127.993, 71.461 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.700 |
| R-factor | 0.19154 |
| Rwork | 0.188 |
| R-free | 0.27082 |
| Structure solution method | 1T5D |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.594 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.790 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.048 | 0.400 |
| Number of reflections | 18648 | |
| <I/σ(I)> | 15 | 2.1 |
| Completeness [%] | 96.9 | 98.9 |
| Redundancy | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 277 | 14-22% pentaerythritol propoxylate 426, 50 mM BTP, 1 mM ATP, 1 mM 3-CB, pH 6.5-6.75, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
