8OGU

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C07

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	118.880, 39.070, 68.110
Unit cell angles	90.00, 95.31, 90.00

Refinement procedure

Resolution	42.680 - 1.410
R-factor	0.1739
Rwork	0.173
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.799
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	6.220	1.430
High resolution limit [Å]	1.390	4.400	1.390
Rmerge	0.078	0.036	2.331
Rmeas	0.098	0.046	2.894
Number of reflections	119643	2393	8792
<I/σ(I)>	6.29
Completeness [%]	97.4
Redundancy	2.6
CC(1/2)	0.997	0.996	0.187

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