4ZJZ
Crystal structure of a benzoate coenzyme A ligase with Benzoyl-AMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.615, 95.611, 95.706 |
| Unit cell angles | 90.00, 104.53, 90.00 |
Refinement procedure
| Resolution | 29.390 - 1.700 |
| R-factor | 0.15375 |
| Rwork | 0.152 |
| R-free | 0.19204 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v7b |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.260 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.088 | 0.434 |
| Number of reflections | 112317 | |
| <I/σ(I)> | 17.9 | 2 |
| Completeness [%] | 96.8 | 84.4 |
| Redundancy | 4 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 15 % PEG 3350, 0.1 M Tris pH 7.0 |
