9PAY

Crystal structure of Rv0097 F102W 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	2024-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	57.848, 62.075, 90.918
Unit cell angles	90.00, 94.52, 90.00

Refinement procedure

Resolution	42.250 - 2.000
R-factor	0.1963
Rwork	0.194
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.751
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	2.120
High resolution limit [Å]	2.000	2.000
Number of reflections	42517	6687
<I/σ(I)>	13.7
Completeness [%]	97.6
Redundancy	6.6
CC(1/2)	0.998	0.870

Crystallization Conditions

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