6ZJ9
Crystal structure of Equus ferus caballus glutathione transferase A3-3 in complex with glutathione
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-05 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 54.907, 99.154, 48.186 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.580 - 2.200 |
| R-factor | 0.1678 |
| Rwork | 0.165 |
| R-free | 0.22850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tdi |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.737 |
| Data reduction software | DIALS |
| 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] | 99.150 | 99.150 | 2.270 |
| High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
| Rmerge | 0.166 | 0.095 | 0.545 |
| Rmeas | 0.176 | 0.101 | 0.596 |
| Rpim | 0.058 | 0.034 | 0.237 |
| Total number of observations | 115753 | 1910 | 6818 |
| Number of reflections | 13931 | 248 | 1165 |
| <I/σ(I)> | 7.5 | 13 | 2.6 |
| Completeness [%] | 99.9 | 99.9 | 99.2 |
| Redundancy | 8.3 | 7.7 | 5.9 |
| CC(1/2) | 0.993 | 0.996 | 0.901 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 294 | 0.1 M Bicine/Trizma base pH 8.5, 10% w/v PEG 20 000, 20% v/v PEG MME 550, and 0.02 M of each alcohol (1,6-hexanediol, 1-butanol, (RS)-1,2-propanediol, 2-propanol, 1,4-butanediol, and 1,3-propanediol) |
