8IKU
Aldo-keto reductase KmAKR - 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) | 0.9792 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.453, 48.031, 66.468 |
| Unit cell angles | 90.00, 104.01, 90.00 |
Refinement procedure
| Resolution | 64.490 - 2.130 |
| R-factor | 0.21498 |
| Rwork | 0.212 |
| R-free | 0.25973 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.337 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.490 | 2.170 |
| High resolution limit [Å] | 2.130 | 2.130 |
| Rmerge | 0.105 | 0.343 |
| Rmeas | 0.114 | 0.373 |
| Rpim | 0.044 | 0.145 |
| Number of reflections | 16912 | 867 |
| <I/σ(I)> | 11.3 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.8 | 6.6 |
| CC(1/2) | 0.996 | 0.897 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | Sodium acetate trihydrate,TRIS hydrochloride,PEG 4000,glycerol |
