8OH1

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E04

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	119.010, 39.340, 68.270
Unit cell angles	90.00, 95.34, 90.00

Refinement procedure

Resolution	46.880 - 1.220
R-factor	0.175
Rwork	0.174
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.008
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	5.460	1.250
High resolution limit [Å]	1.220	3.860	1.220
Rmerge	0.057	0.027	2.623
Rmeas	0.071	0.034	3.265
Number of reflections	173447	3589	12446
<I/σ(I)>	7.22
Completeness [%]	94.4
Redundancy	2.6
CC(1/2)	0.998	0.997	0.248

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