2QW0
4-Chlorobenzoyl-CoA Ligase/Synthetase, I303A mutation, bound to 3,4 Dichlorobenzoate
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 | 128.083, 128.083, 71.652 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.560 |
| R-factor | 0.18837 |
| Rwork | 0.185 |
| R-free | 0.25306 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t5d |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.425 |
| 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 | 2.630 |
| High resolution limit [Å] | 2.560 | 2.560 |
| Rmerge | 0.053 | 0.397 |
| Number of reflections | 20405 | |
| <I/σ(I)> | 12.5 | 1.9 |
| Completeness [%] | 90.5 | |
| Redundancy | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 14-22% pentaerythritol propoxylate 426, 50 mM BTP, 1 mM ATP, 1 mM 3,4-DCB, pH 6.5-6.75, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
