6T2T
Crystal structure of Drosophila melanogaster glutathione S-transferase epsilon 14 in complex with glutathione and 2-methyl-2,4-pentanediol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-13 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 76.201, 76.201, 100.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.380 - 1.300 |
| R-factor | 0.1571 |
| Rwork | 0.157 |
| R-free | 0.16360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vwx |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.753 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.880 | 53.880 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
| Rmerge | 0.092 | 0.032 | 0.873 |
| Rmeas | 0.094 | 0.033 | 0.929 |
| Rpim | 0.019 | 0.007 | 0.311 |
| Total number of observations | 1637590 | 11862 | 28710 |
| Number of reflections | 73240 | 556 | 3424 |
| <I/σ(I)> | 18.2 | 57.1 | 2.1 |
| Completeness [%] | 99.8 | 99.9 | 96.7 |
| Redundancy | 22.4 | 21.3 | 8.4 |
| CC(1/2) | 1.000 | 1.000 | 0.764 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294.15 | 0.1 M MOPS/HEPES pH 7.5, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, and 12.5% v/v MPD |
