6KY6
Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc
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 32 2 1 |
| Unit cell lengths | 84.128, 84.128, 185.765 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.230 - 2.070 |
| R-factor | 0.2193 |
| Rwork | 0.217 |
| R-free | 0.25610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5dan |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.460 |
| 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] | 50.000 | 2.110 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Rmeas | 0.186 | 0.977 |
| Rpim | 0.058 | 0.303 |
| Number of reflections | 47061 | 226 |
| <I/σ(I)> | 26.63 | 5.423 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | PEG 100000, 0.1 M sodium acetate trihydrate |
