5ZI0

Ketoreductase LbCR mutant - M8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	71.929, 118.194, 248.051
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.006 - 2.302
R-factor	0.1707
Rwork	0.168
R-free	0.22000
RMSD bond length	0.008
RMSD bond angle	1.055
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.062	0.094
Number of reflections	46187
<I/σ(I)>	18.906
Completeness [%]	97.6
Redundancy	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1M MIB buffer (malonic acid:imidazole:boric acid in a mo-lar ratio of 2:3:3) pH 6.0, 21% (v/v) PEG 1500