5JCW
Crystal Structure of hGSTP1-1 with Glutathione Adduct of Phenethyl Isothiocyanate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-11-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.365, 88.943, 69.483 |
| Unit cell angles | 90.00, 97.85, 90.00 |
Refinement procedure
| Resolution | 35.978 - 1.945 |
| R-factor | 0.1548 |
| Rwork | 0.154 |
| R-free | 0.19290 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3pgt |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.046 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.020 |
| High resolution limit [Å] | 1.945 | 1.950 |
| Rmerge | 0.089 | 0.541 |
| Number of reflections | 34554 | |
| <I/σ(I)> | 17.11 | 2.21 |
| Completeness [%] | 99.8 | 98.7 |
| Redundancy | 4.7 | 4.3 |
| CC(1/2) | 0.826 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | PEG 8000, MES, Ca(OAC)2 |
