8A8I

Xenobiotic reductase A from Pseudomonas putida in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

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	83.149, 158.863, 49.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.670 - 1.880
R-factor	0.1846
Rwork	0.184
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n19
RMSD bond length	0.007
RMSD bond angle	0.884
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.670	1.947
High resolution limit [Å]	1.880	1.880
Number of reflections	99224	8305
<I/σ(I)>	3.64
Completeness [%]	94.3
Redundancy	2.6
CC(1/2)	0.951	0.704

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), 5% MPD, 25% PEG 3350, 100 mM Tris pH 7.5