8OGP

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B03

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	2020-03-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.918400
Spacegroup name	C 1 2 1
Unit cell lengths	118.790, 39.080, 68.100
Unit cell angles	90.00, 95.22, 90.00

Refinement procedure

Resolution	46.730 - 1.220
R-factor	0.1843
Rwork	0.184
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.912
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	5.460	1.250
High resolution limit [Å]	1.220	3.860	1.220
Rmerge	0.055	0.019	2.629
Rmeas	0.068	0.023	3.262
Number of reflections	168273	3466	11911
<I/σ(I)>	8.61
Completeness [%]	92.6
Redundancy	2.7
CC(1/2)	0.999	0.999	0.223

Crystallization Conditions

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