9OEV

HalA I151N with lysine, succinate, chloride, and vanadium(IV)-oxo

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	2023-04-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	H 3
Unit cell lengths	146.604, 146.604, 286.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	95.050 - 2.170
R-factor	0.2177
Rwork	0.189
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.448
Data reduction software	XDS (June 1, 2017)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.090	2.248
High resolution limit [Å]	2.170	2.170
Rmerge	0.224	1.599
Rmeas	0.249	1.681
Rpim	0.108	0.513
Number of reflections	119209	11791
<I/σ(I)>	10.7	1.69
Completeness [%]	98.1	96.99
Redundancy	10.38	10.4
CC(1/2)	0.995	0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	HalA I151N crystals were obtained by the hanging drop vapor diffusion method by combining equal volumes of protein solution (HalA I151N (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)