5TFO

CRYSTAL STRUCTURE OF THE ZIKA VIRUS NS2B-NS3 PROTEASE with a deletion V76-L86 in NS2b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 41 21 2
Unit cell lengths	55.198, 55.198, 250.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.567 - 2.510
R-factor	0.2193
Rwork	0.218
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ijo
RMSD bond length	0.003
RMSD bond angle	0.493
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.030	2.610
High resolution limit [Å]	2.510	2.510
Rmerge	0.074	0.714
Number of reflections	13989
<I/σ(I)>	13.2	1.5
Completeness [%]	98.1	84.2
Redundancy	6.3	4.7
CC(1/2)	0.921	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.6 mM protein, in 100 mM NaCl, 1.0 mM TCEP, 20 mM Tris-Cl buffer (pH 8.0) was mixed with the well solution (25% PEG3330, 200 mM NaCl and 100 mM BisTris pH 6.5)