8OGK

Crystal structure of CdaA from Bacillus subtilis co-crystallized with DMSO

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]	100
Detector technology	PIXEL
Collection date	2021-02-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.68879
Spacegroup name	C 1 2 1
Unit cell lengths	118.650, 39.240, 67.980
Unit cell angles	90.00, 94.99, 90.00

Refinement procedure

Resolution	46.580 - 1.180
R-factor	0.1756
Rwork	0.175
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.280
High resolution limit [Å]	1.180	17.000	1.180
Rmerge	0.032	0.025	1.773
Rmeas	0.034	0.029	1.913
Number of reflections	101314	31	21631
<I/σ(I)>	19.96
Completeness [%]	98.6
Redundancy	6.8
CC(1/2)	1.000	0.999	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Hepes pH 7.5 0.2 M Magnesium chloride 30 % (v/v) PEG 400 20 % (v/v) DMSO