6KIY
Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor Epalrestat
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-09 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97861 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 84.172, 84.172, 93.166 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.120 - 1.900 |
| R-factor | 0.1734 |
| Rwork | 0.172 |
| R-free | 0.20250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5dan |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.467 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.900 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.164 | 0.750 |
| Rpim | 0.038 | 0.178 |
| Number of reflections | 30676 | 1497 |
| <I/σ(I)> | 4.5 | 4.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 289 | 10% Jeffamine M600, 0.1 M sodium acetate trihydrate |
