8AU8

Xenobiotic reductase A from P. putida in complex with ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-13
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 2
Unit cell lengths	84.165, 157.966, 57.614
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.520 - 1.580
R-factor	0.1641
Rwork	0.164
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n19
RMSD bond length	0.006
RMSD bond angle	0.917
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.550	1.636
High resolution limit [Å]	1.580	1.580
Number of reflections	196951	19854
<I/σ(I)>	4.05
Completeness [%]	96.8
Redundancy	2.5
CC(1/2)	0.965	0.676

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 pH 7.5