6SIT

Pseudo-atomic crystal structure of the desmoglein 2 - human adenovirus serotype 3 fibre knob complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-12
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.8731
Spacegroup name	I 21 3
Unit cell lengths	146.530, 146.530, 146.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.500 - 4.500
Rwork	0.367
R-free	0.37000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h7z
RMSD bond length	0.016
RMSD bond angle	2.388
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.510	46.340	4.650
High resolution limit [Å]	4.490	17.380	4.490
Rmerge	0.093	0.038	1.259
Rmeas	0.108	0.045	1.585
Rpim	0.053	0.023	0.944
Number of reflections	3184	59	273
<I/σ(I)>	6.5	22.7	0.6
Completeness [%]	97.9	90.7	87.4
Redundancy	3.8	3.6	2.4
CC(1/2)	0.997	0.997	0.211

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	7 mg/mL complex in 20 mM Tris-HCl, pH 8, 150 mM NaCl, 3 mM CaCl2 using a reservoir solution of 15 % PEG 3350, 0.2 M (NH4)2SO4, 0.1 M Na-acetate pH 4.6