8WK9
Aldo-keto reductase KmAKR - Y28A/K29H/T63M/Q213A/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 | 68.276, 114.829, 83.074 |
Unit cell angles | 90.00, 101.32, 90.00 |
Refinement procedure
Resolution | 81.460 - 2.390 |
R-factor | 0.22293 |
Rwork | 0.220 |
R-free | 0.28343 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | AlphaFold |
RMSD bond length | 0.008 |
RMSD bond angle | 0.900 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 114.830 | 2.470 |
High resolution limit [Å] | 2.390 | 2.390 |
Rmerge | 0.217 | 0.662 |
Rmeas | 0.237 | 0.726 |
Rpim | 0.093 | 0.293 |
Total number of observations | 323743 | 27715 |
Number of reflections | 49684 | 4574 |
<I/σ(I)> | 6.2 | 3.5 |
Completeness [%] | 99.8 | |
Redundancy | 6.5 | 6.1 |
CC(1/2) | 0.952 | 0.843 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | Sodium acetate trihydrate, TRIS hydrochloride, Polyethylene glycol 4000, glycerol |