9SLX
holo 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 | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-04 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.979185 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.210, 93.180, 51.230 |
| Unit cell angles | 90.00, 92.55, 90.00 |
Refinement procedure
| Resolution | 23.720 - 1.645 |
| R-factor | 0.1772 |
| Rwork | 0.176 |
| R-free | 0.20660 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.940 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 51.179 | 51.179 | 1.673 |
| High resolution limit [Å] | 1.645 | 4.465 | 1.645 |
| Rmerge | 0.065 | 0.035 | 0.957 |
| Rmeas | 0.071 | 0.038 | 1.054 |
| Rpim | 0.027 | 0.015 | 0.433 |
| Total number of observations | 373780 | 18278 | 16028 |
| Number of reflections | 56718 | 2908 | 2765 |
| <I/σ(I)> | 15.23 | 39.38 | 1.77 |
| Completeness [%] | 99.6 | 99.6 | 97.5 |
| Redundancy | 6.59 | 6.29 | 5.8 |
| CC(1/2) | 0.999 | 0.999 | 0.676 |
| Anomalous redundancy | 3.3 | 3.3 | 2.9 |
| CC(ano) | -0.407 | -0.451 | 0.016 |
| |DANO|/σ(DANO) | 0.7 | 0.5 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M Na Tris HCl pH 8.5 0.2 M sodium acetate 18% (w/v) PEG 4000 |
