5TFN

CRYSTAL STRUCTURE OF THE ZIKA VIRUS NS2B-NS3 PROTEASE in super-open conformation

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	54.956, 54.956, 250.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.400 - 3.000
R-factor	0.21293
Rwork	0.210
R-free	0.25931
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ijo
RMSD bond length	0.015
RMSD bond angle	1.884
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.400	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.137	1.680
Number of reflections	8410
<I/σ(I)>	11.6	1.1
Completeness [%]	99.8	100
Redundancy	8.1	8.6
CC(1/2)	0.998	0.710

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)