8WK5
Aldo-keto reductase KmAKR-Y28A/K29H/Y296W/W297H
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 | 2022-09-20 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.616, 115.979, 83.828 |
| Unit cell angles | 90.00, 102.31, 90.00 |
Refinement procedure
| Resolution | 57.860 - 2.900 |
| R-factor | 0.26983 |
| Rwork | 0.268 |
| R-free | 0.31194 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.924 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 115.980 | 3.080 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.437 | 1.988 |
| Rmeas | 0.536 | 2.466 |
| Rpim | 0.307 | 1.439 |
| Total number of observations | 79136 | 12375 |
| Number of reflections | 27573 | 4474 |
| <I/σ(I)> | 3.8 | 1.7 |
| Completeness [%] | 98.3 | |
| Redundancy | 2.9 | 2.8 |
| CC(1/2) | 0.746 | 0.159 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | Magnesium chloride hexahydrate, TRIS hydrochloride, Polyethylene glycol 4000, glycerol |
