8OGR

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B07

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	118.860, 38.970, 68.450
Unit cell angles	90.00, 95.51, 90.00

Refinement procedure

Resolution	46.960 - 1.350
R-factor	0.204
Rwork	0.203
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.086
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	5.990	1.370
High resolution limit [Å]	1.340	4.240	1.340
Rmerge	0.119	0.027	3.624
Rmeas	0.149	0.034	4.582
Number of reflections	133375	2631	9602
<I/σ(I)>	6.66
Completeness [%]	97.1
Redundancy	2.5
CC(1/2)	0.997	0.998	0.183

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