9JT6
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S30-1045
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 21 1 |
| Unit cell lengths | 48.825, 86.347, 75.302 |
| Unit cell angles | 90.00, 103.05, 90.00 |
Refinement procedure
| Resolution | 36.340 - 1.740 |
| R-factor | 0.2063 |
| Rwork | 0.204 |
| R-free | 0.25320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.826 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.360 | 1.830 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.118 | 0.568 |
| Rmeas | 0.141 | 0.676 |
| Rpim | 0.077 | 0.363 |
| Total number of observations | 163904 | 29959 |
| Number of reflections | 50669 | 8854 |
| <I/σ(I)> | 4.3 | 2.3 |
| Completeness [%] | 81.2 | |
| Redundancy | 3.2 | 3.4 |
| CC(1/2) | 0.983 | 0.724 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | MES pH 6.0, Ammonium chloride, PEG 6000 |
