3GUS
Crystal strcture of human Pi class glutathione S-transferase GSTP1-1 in complex with 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-25 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9340 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.587, 89.347, 69.264 |
| Unit cell angles | 90.00, 98.36, 90.00 |
Refinement procedure
| Resolution | 29.330 - 1.530 |
| R-factor | 0.17022 |
| Rwork | 0.169 |
| R-free | 0.19500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gss |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.493 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | FFT |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.610 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.053 | 0.260 |
| Number of reflections | 67852 | |
| <I/σ(I)> | 9.47 | 5.06 |
| Completeness [%] | 96.8 | 96.5 |
| Redundancy | 2.6 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 1.8M Ammonium sulfate, 100mM MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
