8AUF

XenA Y183F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate

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 21 21 2
Unit cell lengths	84.350, 158.690, 57.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.500 - 1.350
R-factor	0.148
Rwork	0.148
R-free	0.15980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n19
RMSD bond length	0.005
RMSD bond angle	0.854
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]	46.500	1.399
High resolution limit [Å]	1.350	1.351
Number of reflections	316512	15636
<I/σ(I)>	14.38
Completeness [%]	97.2
Redundancy	3.5
CC(1/2)	0.999	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350