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