7BM0

Crystal structure of the tick-borne encephalitis virus NS3 helicase in complex with AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 41 21 2
Unit cell lengths	72.952, 72.952, 196.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.710 - 1.900
Rwork	0.216
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7AY4
RMSD bond length	0.016
RMSD bond angle	1.765
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.710	2.000
High resolution limit [Å]	1.900	1.900
Rmeas	0.083
Number of reflections	43006	6796
<I/σ(I)>	19.1	2.03
Completeness [%]	99.9	99.7
Redundancy	14.25	14.64
CC(1/2)	0.999	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M Bis Tris Propane pH 6.5, 0.02 M sodium potassium phosphate pH. 7.5, 20% w/v PEG 3350, 10% v/v ethylene glycol