3KM6
Crystal Structure of the Human GST Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-08-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 75.876, 89.242, 69.206 |
| Unit cell angles | 90.00, 89.89, 90.00 |
Refinement procedure
| Resolution | 44.630 - 2.100 |
| R-factor | 0.155 |
| Rwork | 0.153 |
| R-free | 0.20600 |
| Structure solution method | Difference Fourier |
| Starting model (for MR) | pdb ID 3HJO |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.278 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.630 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.119 | 0.375 |
| Total number of observations | 22237 | |
| Number of reflections | 26463 | |
| <I/σ(I)> | 18.4 | 1.8 |
| Completeness [%] | 98.2 | 87.5 |
| Redundancy | 7.3 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 4mg/ml, 267mM calcium acetate, 100mM MES pH 6.0, 20% (w/v) PEG 8000 , VAPOR DIFFUSION, HANGING DROP, temperature 298K |
