8WK5

Aldo-keto reductase KmAKR-Y28A/K29H/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	67.616, 115.979, 83.828
Unit cell angles	90.00, 102.31, 90.00

Refinement procedure

Resolution	57.860 - 2.900
R-factor	0.26983
Rwork	0.268
R-free	0.31194
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.006
RMSD bond angle	0.924
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.980	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.437	1.988
Rmeas	0.536	2.466
Rpim	0.307	1.439
Total number of observations	79136	12375
Number of reflections	27573	4474
<I/σ(I)>	3.8	1.7
Completeness [%]	98.3
Redundancy	2.9	2.8
CC(1/2)	0.746	0.159

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	Magnesium chloride hexahydrate, TRIS hydrochloride, Polyethylene glycol 4000, glycerol