8OHK

PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H01

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	119.070, 39.190, 67.910
Unit cell angles	90.00, 94.95, 90.00

Refinement procedure

Resolution	42.810 - 1.260
R-factor	0.1664
Rwork	0.166
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.043
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	5.810	1.330
High resolution limit [Å]	1.260	4.110	1.300
Rmerge	0.063	0.018	3.444
Rmeas	0.079	0.023	4.304
Number of reflections	291277	5867	21450
<I/σ(I)>	5.42
Completeness [%]	96.7
Redundancy	2.6
CC(1/2)	0.999	0.999	0.236

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