9Y9Y

Crystal structure of DNA integrity scanning protein DisA from Mycobacterium tuberculosis in complex with cyclic di-AMP and bromide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	279.207, 74.640, 197.795
Unit cell angles	90.00, 125.89, 90.00

Refinement procedure

Resolution	48.830 - 3.030
R-factor	0.2317
Rwork	0.230
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.575
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5806: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.100	3.110
High resolution limit [Å]	3.030	3.030
Rmerge	0.134	1.572
Rmeas	0.145	1.699
Rpim	0.055	0.639
Total number of observations	442624	32945
Number of reflections	64401	4740
<I/σ(I)>	11.9	1.6
Completeness [%]	99.6
Redundancy	6.9	7
CC(1/2)	0.999	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Morpheus B12: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Tris/BICINE, pH 8.5, 30 mM NaF, 30 mM NaBr and 30 mM NaI. MytuD.17706.a.B2.PW39404 at 13.1 mg/mL. Screened as apo protein but cyclic di-AMP was bound to 4 sites likely acquired from the expression host. Larged ion modeled as a bromide was near each ligand. plate 19967 C12 drop 3, Puck: PSL-1611, Cryo: direct