3KTL
Crystal Structure of an I71A human GSTA1-1 mutant in complex with S-hexylglutathione
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2009-10-05 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.674, 93.926, 51.496 |
| Unit cell angles | 90.00, 92.94, 90.00 |
Refinement procedure
| Resolution | 46.960 - 1.750 |
| R-factor | 0.21086 |
| Rwork | 0.207 |
| R-free | 0.28058 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1k3l |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.930 |
| Data reduction software | SAINT |
| Data scaling software | SAINT (V7.34A) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 68.320 | 1.840 |
| High resolution limit [Å] | 1.746 | 1.750 |
| Rmerge | 0.405 | |
| Number of reflections | 47731 | |
| <I/σ(I)> | 112.833 | 3.57 |
| Completeness [%] | 99.3 | 93.9 |
| Redundancy | 8.1 | 2.38 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 20% PEG 4000, 0.1M Tris-Cl PH 7.5, 0.02% NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
