7BLV

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

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	73.120, 73.120, 196.124
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.778 - 2.099
Rwork	0.233
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7AY4
RMSD bond length	0.011
RMSD bond angle	1.619
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]	50.000	2.230
High resolution limit [Å]	2.099	2.099
Rmeas	0.067	0.990
Number of reflections	32056	5054
<I/σ(I)>	24.38	2.53
Completeness [%]	99.9	99.7
Redundancy	14.3
CC(1/2)	0.999	0.839

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, 0.2 M sodium acetate truhydrate, 20% w/v PEG 3350, 10% v/v ethylene glycol