8OGT

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C04

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	118.910, 39.260, 68.570
Unit cell angles	90.00, 95.54, 90.00

Refinement procedure

Resolution	42.720 - 1.500
R-factor	0.1863
Rwork	0.185
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.960
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	6.930	1.590
High resolution limit [Å]	1.500	4.900	1.550
Rmerge	0.113	0.029	2.320
Rmeas	0.141	0.037	2.893
Number of reflections	175105	3460	12911
<I/σ(I)>	4.41
Completeness [%]	97.6
Redundancy	2.6
CC(1/2)	0.998	0.999	0.274

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