8AU9

Xenobiotic reductase A from Pseudomonas putida 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	2021-10-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033220
Spacegroup name	P 2 21 21
Unit cell lengths	57.930, 84.000, 158.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.800 - 1.500
R-factor	0.1795
Rwork	0.178
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n19
RMSD bond length	0.005
RMSD bond angle	0.811
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]	46.800	1.554
High resolution limit [Å]	1.500	1.500
Number of reflections	237281	12205
<I/σ(I)>	5.62
Completeness [%]	99.5
Redundancy	3
CC(1/2)	0.995	0.501

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	90 mM halogen mix (30 mM NaF, 30 mM NaBr, 30 mM NaI), 25% MPD, 10% PEG 3350, 100 mM Tris