9OEW

HalA N224V 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	2022-12-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	H 3 2
Unit cell lengths	146.557, 146.557, 287.265
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	95.110 - 2.400
R-factor	0.2333
Rwork	0.231
R-free	0.28230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.558
Data reduction software	XDS (June 1, 2017)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.100	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.358	4.181
Rmeas	0.376	4.283
Rpim	0.117	0.923
Number of reflections	46440	4549
<I/σ(I)>	12.9	2.01
Completeness [%]	99.6	99.02
Redundancy	20.04	21.09
CC(1/2)	0.994	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	HalA N224V crystals were obtained by the hanging drop vapor diffusion method by combining equal volumes of protein solution (HalA N224V (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)