2QVY
4-Chlorobenzoyl-CoA Ligase/Synthetase, I303G 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 | 127.813, 127.813, 71.421 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.760 |
R-factor | 0.19455 |
Rwork | 0.191 |
R-free | 0.25651 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t5d |
RMSD bond length | 0.016 |
RMSD bond angle | 1.692 |
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 | 2.830 |
High resolution limit [Å] | 2.760 | 2.760 |
Rmerge | 0.088 | 0.525 |
Number of reflections | 17323 | |
<I/σ(I)> | 11.5 | 1.8 |
Completeness [%] | 99.5 | |
Redundancy | 5.2 |
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 3,4-DCB, pH 6.5-6.75, VAPOR DIFFUSION, HANGING DROP, temperature 277K |