9JT5
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S30-1023x
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-24 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.685, 49.585, 83.542 |
| Unit cell angles | 74.86, 74.42, 61.68 |
Refinement procedure
| Resolution | 27.160 - 1.620 |
| R-factor | 0.1577 |
| Rwork | 0.156 |
| R-free | 0.18620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.452 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.230 | 1.650 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.054 | 0.346 |
| Rmeas | 0.069 | 0.448 |
| Rpim | 0.042 | 0.282 |
| Total number of observations | 191485 | 25330 |
| Number of reflections | 84444 | 12322 |
| <I/σ(I)> | 5.3 | 2.6 |
| Completeness [%] | 92.0 | |
| Redundancy | 2.3 | 2.1 |
| CC(1/2) | 0.996 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, Ammonium chloride, PEG 6000 |
