4YQM
Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-27
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-22 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0781 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 182.838, 71.247, 61.852 |
| Unit cell angles | 90.00, 104.08, 90.00 |
Refinement procedure
| Resolution | 40.700 - 2.380 |
| R-factor | 0.207 |
| Rwork | 0.205 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eem |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.950 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.440 |
| High resolution limit [Å] | 2.380 | 2.380 |
| Rmerge | 0.083 | 0.245 |
| Number of reflections | 30716 | |
| <I/σ(I)> | 13.7 | |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 5.1 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 24% PEG 3350 and 100 mM MES pH 6.5 with a drop configuration of 2 uL of complex, 1.8 uL well and 0.2 uL 40% tert-butanol. |
