5ZEC

Crystal structure of Kluyveromyces polyspora ADH (KpADH) mutant (Q136N/F161V/S196G/E214G/S237C)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97853
Spacegroup name	P 61
Unit cell lengths	102.718, 102.718, 134.535
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.982 - 1.779
R-factor	0.1491
Rwork	0.147
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z2x
RMSD bond length	0.007
RMSD bond angle	0.870
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.982	1.800
High resolution limit [Å]	1.778	1.779
Rmerge	0.055	0.178
Number of reflections	787769	787769
<I/σ(I)>	29.158	10.5
Completeness [%]	99.9
Redundancy	5.2
CC(1/2)		0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	ammonium acetate, Bis-Tris, 27% PEG 3350