7UTF

Structure-Function characterization of an aldo-keto reductase involved in detoxification of the mycotoxin, deoxynivalenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-28
Detector	RAYONIX MX300HE
Wavelength(s)	1.033210
Spacegroup name	P 4 21 2
Unit cell lengths	159.450, 159.450, 163.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.450 - 2.500
R-factor	0.1871
Rwork	0.185
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xk2
RMSD bond length	0.002
RMSD bond angle	0.433
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.450	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.262	2.503
Rmeas	0.270	2.581
Rpim	0.066	0.627
Number of reflections	73419	7223
<I/σ(I)>	11.52	1.3
Completeness [%]	99.8	99.81
Redundancy	16.4	16.6
CC(1/2)	0.998	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1