8OGO

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A12

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	119.000, 38.950, 68.190
Unit cell angles	90.00, 95.61, 90.00

Refinement procedure

Resolution	33.930 - 1.210
R-factor	0.2047
Rwork	0.204
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.449
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	5.500	1.260
High resolution limit [Å]	1.210	3.890	1.230
Rmerge	0.070	0.024	3.079
Rmeas	0.087	0.030	3.809
Number of reflections	164079	3405	11935
<I/σ(I)>	6.99
Completeness [%]	92.7
Redundancy	2.7
CC(1/2)	0.999	0.998	0.226

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