9SLU
human GSTA1 in complex with dendrogenin A (bilary salt analogue, 3beta,5alpha-dihydroxy-6beta-[2-(1H-imidazol-4-yl)-ethylamino]-cholan-24-oic acid)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-11 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.873128 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.402, 89.653, 51.020 |
| Unit cell angles | 90.00, 93.07, 90.00 |
Refinement procedure
| Resolution | 24.080 - 1.675 |
| R-factor | 0.173 |
| Rwork | 0.171 |
| R-free | 0.20610 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.180 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | Aimless (0.7.9) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.947 | 50.947 | 1.704 |
| High resolution limit [Å] | 1.675 | 4.545 | 1.675 |
| Rmerge | 0.144 | 0.067 | 1.454 |
| Rmeas | 0.154 | 0.072 | 1.554 |
| Rpim | 0.054 | 0.025 | 0.539 |
| Total number of observations | 406513 | 19838 | 20786 |
| Number of reflections | 51271 | 2600 | 2569 |
| <I/σ(I)> | 6.51 | 11 | 2.18 |
| Completeness [%] | 99.9 | 99.2 | 100 |
| Redundancy | 7.93 | 7.63 | 8.09 |
| CC(1/2) | 0.997 | 0.997 | 0.655 |
| Anomalous redundancy | 4.1 | 4.1 | 4.2 |
| CC(ano) | -0.102 | -0.135 | 0.021 |
| |DANO|/σ(DANO) | 0.7 | 0.3 | 0.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.2 M NaF 25 % (w/v) PEG 3350 |
