8S4A

CdaA-B04 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96770
Spacegroup name	P 21 21 21
Unit cell lengths	41.700, 64.460, 128.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.540 - 2.230
R-factor	0.2031
Rwork	0.201
R-free	0.24360
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.534
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]	45.540	50.000	2.330
High resolution limit [Å]	2.230	17.000	2.230
Rmerge	0.129	0.035	1.486
Rmeas	0.149	0.041	1.741
Number of reflections	31425	64	3897
<I/σ(I)>	8.04
Completeness [%]	96.1
Redundancy	3.9
CC(1/2)	0.996	0.999	0.370

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