9SLV
human GSTA1 in complex with cholestane-triol bilary acid analogue (cholestane-3beta,5alpha,6beta-triol)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-15 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.873128 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.863, 90.123, 51.082 |
| Unit cell angles | 90.00, 92.92, 90.00 |
Refinement procedure
| Resolution | 66.870 - 1.563 |
| R-factor | 0.167 |
| Rwork | 0.165 |
| R-free | 0.19990 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| 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] | 66.867 | 66.867 | 1.590 |
| High resolution limit [Å] | 1.563 | 4.243 | 1.563 |
| Rmerge | 0.104 | 0.046 | 0.929 |
| Rmeas | 0.115 | 0.051 | 1.022 |
| Rpim | 0.048 | 0.021 | 0.422 |
| Total number of observations | 358964 | 17785 | 17862 |
| Number of reflections | 62436 | 3238 | 3111 |
| <I/σ(I)> | 10.44 | 26.75 | 2.13 |
| Completeness [%] | 97.9 | 99.4 | 98 |
| Redundancy | 5.75 | 5.49 | 5.74 |
| CC(1/2) | 0.997 | 0.998 | 0.744 |
| Anomalous redundancy | 2.9 | 2.9 | 2.9 |
| CC(ano) | -0.077 | -0.174 | -0.014 |
| |DANO|/σ(DANO) | 0.8 | 0.7 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.2 M NaF 25 % (w/v) PEG 3350 |
