9OEU

HalA with lysine, succinate, chloride, and vanadium(IV)-oxo at pH 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2022-05-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	H 3
Unit cell lengths	147.324, 147.324, 286.831
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	95.610 - 1.670
R-factor	0.1906
Rwork	0.185
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.640
Data reduction software	XDS (June 1, 2017)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.570	1.730
High resolution limit [Å]	1.670	1.670
Rmerge	0.288	4.690
Rmeas	0.292	4.767
Rpim	0.049	0.849
Number of reflections	269701	834150
<I/σ(I)>	13.01	1.49
Completeness [%]	100.0	100
Redundancy	35.58	30.85
CC(1/2)	0.999	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	HalA crystals were obtained by the hanging drop vapor diffusion method by combining equal volumes of protein solution (HalA (5 mg/ml), lysine (50 mM, pH 7), sodium succinate (20 mM, pH 7), sodium chloride (100 mM) and vanadium(IV) oxide sulfate hydrate (1 mM)) and reservoir solution (potassium phosphate monobasic (40 mM), 20% (w/v) PEG 8000, 15% (v/v) glycerol)