8OGN

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A09

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	118.810, 38.970, 68.400
Unit cell angles	90.00, 95.49, 90.00

Refinement procedure

Resolution	42.670 - 1.290
R-factor	0.1893
Rwork	0.189
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.942
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]	42.670	5.810	1.330
High resolution limit [Å]	1.290	4.110	1.300
Rmerge	0.066	0.023	2.402
Rmeas	0.083	0.028	3.004
Number of reflections	144476	2950	10523
<I/σ(I)>	7.86
Completeness [%]	96.0
Redundancy	2.6
CC(1/2)	0.999	0.999	0.252

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES pH 7.5 0.1 M Magnesium chloride 30 % (v/v) PEG 400 20 % (v/v) DMSO