8OHB

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E08

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, 38.950, 68.320
Unit cell angles	90.00, 95.41, 90.00

Refinement procedure

Resolution	42.690 - 1.110
R-factor	0.1821
Rwork	0.182
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.383
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	5.140	1.180
High resolution limit [Å]	1.110	3.640	1.150
Rmerge	0.057	0.034	1.358
Rmeas	0.072	0.043	1.784
Number of reflections	202832	4338	10646
<I/σ(I)>	7.06
Completeness [%]	93.5
Redundancy	2.5
CC(1/2)	0.997	0.996	0.316

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