4RMN
Crystal structure of a benzoate coenzyme A ligase with 2-Thiophene Carboxylic acid
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 | 2011-02-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.644, 94.609, 95.701 |
| Unit cell angles | 90.00, 104.92, 90.00 |
Refinement procedure
| Resolution | 39.580 - 1.720 |
| R-factor | 0.1584 |
| Rwork | 0.157 |
| R-free | 0.19366 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v7b |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.974 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | Mol (Rep) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.580 | 1.760 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.097 | 0.472 |
| Number of reflections | 99134 | |
| <I/σ(I)> | 21.84 | 1.97 |
| Completeness [%] | 97.6 | 80 |
| Redundancy | 4.4 | 3 |
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, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
