8WK7
Aldo-keto reductase KmAKR - Y28A/K29H/T63M/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 | 68.615, 116.688, 83.839 |
| Unit cell angles | 90.00, 101.37, 90.00 |
Refinement procedure
| Resolution | 58.410 - 1.940 |
| R-factor | 0.20599 |
| Rwork | 0.204 |
| R-free | 0.24537 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.875 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.270 | 2.050 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.104 | 0.727 |
| Rmeas | 0.119 | 0.833 |
| Rpim | 0.057 | 0.401 |
| Total number of observations | 402728 | 56968 |
| Number of reflections | 93041 | 13405 |
| <I/σ(I)> | 6.2 | 2.4 |
| Completeness [%] | 98.0 | |
| Redundancy | 4.3 | 4.2 |
| CC(1/2) | 0.996 | 0.754 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | Magnesium chloride hexahydrate, TRIS hydrochloride, Polyethylene glycol 4000 |
