8OHO

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H11

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	118.700, 39.330, 68.110
Unit cell angles	90.00, 95.28, 90.00

Refinement procedure

Resolution	33.100 - 1.320
R-factor	0.1927
Rwork	0.192
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.989
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	5.950	1.360
High resolution limit [Å]	1.320	4.210	1.330
Rmerge	0.065	0.024	2.062
Rmeas	0.081	0.029	2.584
Number of reflections	137800	2766	10173
<I/σ(I)>	7.97
Completeness [%]	97.7
Redundancy	2.6
CC(1/2)	0.999	0.999	0.216

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