8OGQ

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B06

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	119.270, 38.930, 68.120
Unit cell angles	90.00, 95.37, 90.00

Refinement procedure

Resolution	32.880 - 1.420
R-factor	0.1975
Rwork	0.197
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.995
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	6.260	1.440
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.085	0.038	2.452
Rmeas	0.107	0.048	3.049
Number of reflections	116915	2340	8613
<I/σ(I)>	6.04
Completeness [%]	97.2
Redundancy	2.6
CC(1/2)	0.996	0.995	0.230

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