8SMD

Structure of Clostridium botulinum prophage Tad1 in complex with 1''-3' gcADPR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	193
Detector technology	PIXEL
Collection date	2022-10-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 3
Unit cell lengths	95.969, 95.969, 95.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.920 - 2.100
R-factor	0.203
Rwork	0.201
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7uav
RMSD bond length	0.001
RMSD bond angle	0.392
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.920	2.160
High resolution limit [Å]	2.100	2.100
Rpim	0.025	0.698
Number of reflections	17522	1381
<I/σ(I)>	12.2
Completeness [%]	99.7	96.3
Redundancy	13.5	13.3
CC(1/2)	0.999	0.451

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	magnesium chloride, Tris-HCl pH 8.5, 1,6-hexanediol