8H61

Ketoreductase CpKR mutant - M2

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	2022-08-22
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	47.870, 77.960, 84.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.670 - 1.900
R-factor	0.1796
Rwork	0.178
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7xwu
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.870	47.870	1.890
High resolution limit [Å]	1.840	8.230	1.840
Rmerge	0.145	0.036	1.753
Rmeas	0.152	0.038	1.824
Rpim	0.042	0.011	0.502
Total number of observations	368922	4162	26775
Number of reflections	28234	380	2043
<I/σ(I)>	15.9	49.4	1.9
Completeness [%]	99.9	99.4	99.9
Redundancy	13.1	11	13.1
CC(1/2)	0.999	0.999	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	30 % (w/v) PEG3350 and 0.1 M Bis-Tris (pH 6.25)