7UAW

Structure of Clostridium botulinum prophage Tad1 in complex with 1''-2' 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]	80
Detector technology	PIXEL
Collection date	2022-04-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	H 3 2
Unit cell lengths	123.976, 123.976, 112.533
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.450 - 1.720
R-factor	0.1671
Rwork	0.165
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1000263859
RMSD bond length	0.013
RMSD bond angle	1.430
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.450	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.149
Rpim		0.566
Number of reflections	35067	1759
<I/σ(I)>	6.8
Completeness [%]	99.2
Redundancy	3.9
CC(1/2)		0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M MES pH 5.0, 1% PEG-6000, and 300 uM gcADPR