9PBX

Crystal structure of Rv0097 F102A variant with vanadyl bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979458
Spacegroup name	P 21 21 2
Unit cell lengths	87.423, 62.549, 57.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 1.820
R-factor	0.1882
Rwork	0.186
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.872
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.820	1.820
Number of reflections	28855	4512
<I/σ(I)>	41
Completeness [%]	99.1
Redundancy	13.1
CC(1/2)	1.000	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	270 mM magnesium acetate, 16% w/v PEG 3350