7WMD

PQQ-dependent alcohol dehydrogenase detoxifying DON

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	2021-01-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978530
Spacegroup name	C 1 2 1
Unit cell lengths	110.539, 90.536, 57.294
Unit cell angles	90.00, 103.81, 90.00

Refinement procedure

Resolution	40.430 - 2.000
R-factor	0.1705
Rwork	0.168
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cvb
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.430	2.071
High resolution limit [Å]	2.000	2.000
Number of reflections	37502	5902
<I/σ(I)>	15.33	5.41
Completeness [%]	99.0	97
Redundancy	6.63
CC(1/2)	0.997	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2M Magnesium chloride hexahydrate, 0.1M BIS-Tris pH 5.5, 25% w/v polyethylene glycol 3350