9PBN

Crystal structure of Rv0097 F102Y 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	2024-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979458
Spacegroup name	P 1 21 1
Unit cell lengths	57.243, 63.676, 89.980
Unit cell angles	90.00, 95.29, 90.00

Refinement procedure

Resolution	46.200 - 1.460
R-factor	0.1964
Rwork	0.195
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.815
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	1.550
High resolution limit [Å]	1.460	1.460
Number of reflections	770157	17133
<I/σ(I)>	28.7
Completeness [%]	95.2
Redundancy	7.2
CC(1/2)	1.000	0.931

Crystallization Conditions

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