8WJW
Aldo-keto reductase KmAKR-W297H/Y296W
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 | I 1 2 1 |
| Unit cell lengths | 53.561, 64.796, 99.793 |
| Unit cell angles | 90.00, 105.54, 90.00 |
Refinement procedure
| Resolution | 53.730 - 1.500 |
| R-factor | 0.15396 |
| Rwork | 0.153 |
| R-free | 0.18090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.140 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.730 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.095 | 0.350 |
| Rmeas | 0.103 | 0.387 |
| Rpim | 0.040 | 0.160 |
| Number of reflections | 52646 | 2632 |
| <I/σ(I)> | 11.6 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.7 | 5.7 |
| CC(1/2) | 0.996 | 0.881 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | Sodium acetate trihydrate,TRIS hydrochloride,Polyethylene glycol 4000, glycerol |
