9PAS

Crystal structure of Rv0097 G204F variant with vanadyl and CADA 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	2023-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	57.209, 63.734, 90.631
Unit cell angles	90.00, 97.09, 90.00

Refinement procedure

Resolution	45.540 - 1.550
R-factor	0.1758
Rwork	0.175
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.723
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	1.640
High resolution limit [Å]	1.550	1.550
Number of reflections	92443	14231
<I/σ(I)>	12.3
Completeness [%]	97.9
Redundancy	6.6
CC(1/2)	0.996	0.841

Crystallization Conditions

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