6ZJC
Crystal structure of Equus ferus caballus glutathione transferase A3-3 in complex with glutathione and triethyltin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96852 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.401, 54.728, 97.115 |
| Unit cell angles | 88.17, 78.74, 86.39 |
Refinement procedure
| Resolution | 48.370 - 2.200 |
| R-factor | 0.1751 |
| Rwork | 0.173 |
| R-free | 0.20950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6zj9 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.654 |
| 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] | 48.370 | 48.370 | 2.270 |
| High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
| Rmerge | 0.119 | 0.045 | 0.442 |
| Rmeas | 0.141 | 0.052 | 0.523 |
| Rpim | 0.075 | 0.027 | 0.277 |
| Total number of observations | 171719 | 2498 | 15066 |
| Number of reflections | 49746 | 712 | 4306 |
| <I/σ(I)> | 6.4 | 15.1 | 2.5 |
| Completeness [%] | 98.4 | 99.4 | 97.4 |
| Redundancy | 3.5 | 3.5 | 3.5 |
| CC(1/2) | 0.992 | 0.998 | 0.914 |
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, 12.5% (w/v) PEG 1000, 12.5% (w/v) PEG 3350, 12.5% (v/v) MPD, 0.02 M of each monosaccharide (D-glucose, D-mannose, D-galactose, L-fucose, D-xylose, and N-acetyl-D-glucosamine), and 20 mM triethyltin bromide |
