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 |