9L8X

The crystal structure of Halogenases XhnO11 complex with vanadate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97861
Spacegroup name	P 21 21 21
Unit cell lengths	87.886, 94.033, 126.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.017 - 2.400
R-factor	0.192531209555
Rwork	0.190
R-free	0.24695
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.918
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.020	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.162	0.711
Rpim	0.053	0.227
Number of reflections	41580	4278
<I/σ(I)>	11.7	3.2
Completeness [%]	100.0	99.9
Redundancy	10.4	10.7
CC(1/2)	0.993	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MOPS/HEPES-Na pH 7.5, 0.03 M magnesium chloride, 0.03 M calcium chloride, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, 10% pEG8000, 20% ethylene glycol