3GUR
Crystal Structure of mu class glutathione S-transferase (GSTM2-2) in complex with glutathione and 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-08 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.750, 78.016, 219.362 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.430 - 2.500 |
| R-factor | 0.21623 |
| Rwork | 0.213 |
| R-free | 0.27345 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hnc |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.454 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 109.700 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.086 | 0.100 |
| Number of reflections | 32108 | |
| <I/σ(I)> | 18.32 | 7.01 |
| Completeness [%] | 93.2 | 83.1 |
| Redundancy | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 16% PEG 8000, 200mM NaCl, 100mM MES , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
