8OGS

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B08

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-06
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.918400
Spacegroup name	C 1 2 1
Unit cell lengths	118.750, 38.960, 68.220
Unit cell angles	90.00, 95.34, 90.00

Refinement procedure

Resolution	46.800 - 1.250
R-factor	0.1877
Rwork	0.187
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.359
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	5.770	1.320
High resolution limit [Å]	1.250	4.080	1.290
Rmerge	0.064	0.029	1.987
Rmeas	0.079	0.036	2.475
Number of reflections	148099	2987	10876
<I/σ(I)>	6.97
Completeness [%]	96.6
Redundancy	2.6
CC(1/2)	0.998	0.997	0.234

Crystallization Conditions

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