8I0C
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703
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 | 2021-12-02 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97914 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.209, 49.921, 83.843 |
| Unit cell angles | 74.54, 74.12, 61.65 |
Refinement procedure
| Resolution | 32.169 - 2.330 |
| R-factor | 0.1858 |
| Rwork | 0.182 |
| R-free | 0.26190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.070 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.360 | 2.390 |
| High resolution limit [Å] | 2.330 | 2.330 |
| Number of reflections | 27445 | 1999 |
| <I/σ(I)> | 6.4 | |
| Completeness [%] | 96.3 | |
| Redundancy | 1.9 | |
| CC(1/2) | 0.940 | 0.709 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, Ammonium chloride, PEG 6000 |
