1ML6
Crystal Structure of mGSTA2-2 in Complex with the Glutathione Conjugate of Benzo[a]pyrene-7(R),8(S)-Diol-9(S),10(R)-Epoxide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X9B |
| Synchrotron site | NSLS |
| Beamline | X9B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1999-07-23 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9200 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.067, 93.903, 52.600 |
| Unit cell angles | 90.00, 92.28, 90.00 |
Refinement procedure
| Resolution | 30.000 * - 1.900 |
| R-factor | 0.2 |
| Rwork | 0.200 |
| R-free | 0.24900 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f3a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.380 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.062 | 0.513 |
| Number of reflections | 37794 | |
| <I/σ(I)> | 18.68 | 2.44 |
| Completeness [%] | 99.7 | 99.2 |
| Redundancy | 4.59 * | 3.31 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 15 * | PEG 4000, isopropanol, NaHepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 288K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10.0 (mg/ml) | |
| 2 | 1 | drop | PEG4000 | 5-6 (%) | |
| 3 | 1 | drop | 2-propanol | 3 (%) | |
| 4 | 1 | drop | sodium HEPES | 20 (mM) | pH7.5 |
| 5 | 1 | reservoir | PEG4000 | 30 (%) | |
| 6 | 1 | reservoir | 2-propanol | 15 (%) | |
| 7 | 1 | reservoir | sodium HEPES | 100 (mM) | pH7.5 |
