8KBF

Structure of CbTad1 complexed with 1',3'-cADPR and cA3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 3
Unit cell lengths	101.270, 101.270, 101.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.800 - 2.310
R-factor	0.2062
Rwork	0.204
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7uaw
RMSD bond length	0.010
RMSD bond angle	1.803
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.800	2.370
High resolution limit [Å]	2.310	2.310
Rmerge	0.134	2.305
Rmeas	0.136
Rpim	0.021	0.363
Total number of observations	617623	45768
Number of reflections	15435	1113
<I/σ(I)>	22	2.3
Completeness [%]	100.0
Redundancy	40	41.1
CC(1/2)	0.999	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	3.2 M Ammonium sulfate, 0.1 M Citrate pH 5.0