9JT4
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S30-1023
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 | 2023-06-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.965, 49.747, 83.506 |
| Unit cell angles | 74.77, 74.50, 61.41 |
Refinement procedure
| Resolution | 26.140 - 1.640 |
| R-factor | 0.1577 |
| Rwork | 0.156 |
| R-free | 0.18870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.510 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.120 | 1.730 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.049 | 0.281 |
| Rmeas | 0.066 | 0.382 |
| Rpim | 0.044 | 0.257 |
| Total number of observations | 153408 | 22385 |
| Number of reflections | 77107 | 11109 |
| <I/σ(I)> | 5.2 | 2.4 |
| Completeness [%] | 95.6 | |
| Redundancy | 2 | 2 |
| CC(1/2) | 0.996 | 0.858 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, Ammonium chloride, PEG 6000 |
