9JRU
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S30-1018
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-01-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 |
| Unit cell lengths | 47.060, 48.970, 83.418 |
| Unit cell angles | 74.52, 86.40, 69.96 |
Refinement procedure
| Resolution | 26.540 - 1.670 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.012 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.400 | 1.760 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.041 | 0.194 |
| Rmeas | 0.057 | 0.273 |
| Rpim | 0.040 | 0.191 |
| Total number of observations | 137613 | 19923 |
| Number of reflections | 74773 | 10764 |
| <I/σ(I)> | 3.7 | 2.2 |
| Completeness [%] | 94.9 | |
| Redundancy | 1.8 | 1.9 |
| CC(1/2) | 0.996 | 0.926 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, Ammonium chloride, PEG 6000 |
