7C1E

Crystal structure of Kluyveromyces polyspora ADH (KpADH) mutant (Y127W)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	103
Detector technology	PIXEL
Collection date	2019-12-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 61
Unit cell lengths	102.686, 102.686, 134.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.670 - 1.750
R-factor	0.1543
Rwork	0.153
R-free	0.18280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z2x
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.061	0.047	0.693
Rmeas	0.063	0.048	0.729
Rpim	0.014	0.011	0.220
Total number of observations	1396456
Number of reflections	75717	4103	2604
<I/σ(I)>	11.6
Completeness [%]	93.9	99.5	64.5
Redundancy	18.4	19.5	10.2
CC(1/2)		0.999	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	31% PEG 3350, 0.2 M Ammonium acetate, 0.1 M HEPES pH 7.0, 1 mM NADP+