1F3B
CRYSTAL STRUCTURE OF MGSTA1-1 IN COMPLEX WITH GLUTATHIONE CONJUGATE OF BENZO[A]PYRENE 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 | 1999-04-13 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.303, 93.637, 52.217 |
| Unit cell angles | 90.00, 91.80, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.000 |
| R-factor | 0.1764 |
| Rwork | 0.176 |
| R-free | 0.23410 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.600 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.133 | 0.480 |
| Number of reflections | 31332 | |
| <I/σ(I)> | 9.05 | |
| Completeness [%] | 98.6 | 97.5 |
| Redundancy | 3.15 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 15 * | PEG 4000, isopropanol, HEPES, 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 | 3.7 (%) | |
| 2 | 1 | drop | PEG4000 | 7.5 (%) | |
| 3 | 1 | drop | 2-propanol | 3.75 (%) | |
| 4 | 1 | drop | Na-HEPES | 37 (mM) | |
| 5 | 1 | drop | GSBpd | 2.6 (mM) | |
| 6 | 1 | reservoir | 2-propanol | 7.5 (%) | |
| 7 | 1 | reservoir | PEG4000 | 15 (%) | |
| 8 | 1 | reservoir | HEPES | 75 (mM) |
