8OHC

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E12

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	118.730, 39.330, 68.200
Unit cell angles	90.00, 95.13, 90.00

Refinement procedure

Resolution	32.330 - 1.170
R-factor	0.1629
Rwork	0.162
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.994
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	5.320	1.220
High resolution limit [Å]	1.170	3.760	1.190
Rmerge	0.044	0.026	1.996
Rmeas	0.055	0.032	2.511
Number of reflections	185215	3947	11038
<I/σ(I)>	9.01
Completeness [%]	93.9
Redundancy	2.6
CC(1/2)	0.999	0.998	0.219

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING 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