7XWU

Ketoreductase CpKR mutant - M1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 1
Unit cell lengths	41.271, 53.562, 79.565
Unit cell angles	78.75, 81.65, 78.15

Refinement procedure

Resolution	46.840 - 2.000
R-factor	0.2035
Rwork	0.202
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kwt
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.045	0.039	0.272
Rmeas	0.053	0.045	0.318
Rpim	0.028	0.023	0.164
Total number of observations	152835
Number of reflections	43031	2186	2112
<I/σ(I)>	11.1
Completeness [%]	98.1	99.3	96.8
Redundancy	3.6	3.6	3.7
CC(1/2)		0.993	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	25% PEG 3350, 0.1M Tris