9P9O

Crystal structure of Rv0097 with Fe 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	2024-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	57.113, 63.622, 90.264
Unit cell angles	90.00, 97.20, 90.00

Refinement procedure

Resolution	28.330 - 1.120
R-factor	0.1707
Rwork	0.170
R-free	0.18790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.827
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	1.190
High resolution limit [Å]	1.120	1.120
Number of reflections	231471	33493
<I/σ(I)>	29.5
Completeness [%]	93.7
Redundancy	6.8
CC(1/2)	1.000	0.976

Crystallization Conditions

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