8OGW

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02

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	118.870, 39.240, 68.170
Unit cell angles	90.00, 95.31, 90.00

Refinement procedure

Resolution	42.690 - 1.170
R-factor	0.1793
Rwork	0.179
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.015
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	5.230	1.200
High resolution limit [Å]	1.170	3.700	1.170
Rmerge	0.041	0.017	2.236
Rmeas	0.051	0.021	2.866
Number of reflections	191994	4091	10263
<I/σ(I)>	10
Completeness [%]	92.7
Redundancy	2.5
CC(1/2)	0.999	0.999	0.229

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