6MHB
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18
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 | 2017-12-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.386, 68.825, 93.645 |
| Unit cell angles | 106.58, 100.35, 96.16 |
Refinement procedure
| Resolution | 45.810 - 2.750 |
| R-factor | 0.211 |
| Rwork | 0.209 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4yqu |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Number of reflections | 35454 | |
| <I/σ(I)> | 10 | 2 |
| Completeness [%] | 98.8 | 98.6 |
| Redundancy | 4 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 100 mM MES pH 6.5, 25% PEG-3350, 3% methanol |
