8C4O

CdaA-ATP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	180
Detector technology	PIXEL
Collection date	2022-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97702
Spacegroup name	P 21 21 21
Unit cell lengths	42.500, 64.650, 129.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.730 - 1.970
R-factor	0.2358
Rwork	0.235
R-free	0.25390
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.102
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	1.970	17.000	1.970
Rmerge	0.111	0.055	4.767
Rmeas	0.115	0.060	4.924
Number of reflections	26034	60	2045
<I/σ(I)>	12.78
Completeness [%]	99.8
Redundancy	8
CC(1/2)	0.998	0.989	0.448

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	3.7 M NaCl, 0.1M Na-HEPES pH 8.5 and 3 % DMSO