8AUI

Xenobiotic reductase A Y27F variant in complex with 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033190
Spacegroup name	P 2 21 21
Unit cell lengths	57.770, 84.180, 157.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.600 - 1.540
R-factor	0.1598
Rwork	0.160
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n19
RMSD bond length	0.005
RMSD bond angle	0.807
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.600	1.595
High resolution limit [Å]	1.540	1.540
Number of reflections	217359	11124
<I/σ(I)>	12.71
Completeness [%]	99.4
Redundancy	3.5
CC(1/2)	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	100 mM (Sodium HEPES; MOPS (acid)) pH 7.5; 30 mM Magnesium chloride hexahydrate; 30 mM Calcium chloride dihydrate; 12,5% v/v MPD; 12,5% PEG 1000; 12,5% w/v PEG 3350