8OHE

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F03

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, 39.230, 68.200
Unit cell angles	90.00, 95.31, 90.00

Refinement procedure

Resolution	42.700 - 1.150
R-factor	0.1762
Rwork	0.176
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.956
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	5.190	1.190
High resolution limit [Å]	1.150	3.670	1.160
Rmerge	0.044	0.017	1.658
Rmeas	0.056	0.022	2.198
Number of reflections	201032	4233	11322
<I/σ(I)>	9.65
Completeness [%]	94.6
Redundancy	2.5
CC(1/2)	0.999	0.999	0.288

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