6UM3

Structure of Zika virus NS2b-NS3 protease mutant stabilizing the 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	2019-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979460
Spacegroup name	P 1 21 1
Unit cell lengths	51.742, 55.898, 61.675
Unit cell angles	90.00, 112.91, 90.00

Refinement procedure

Resolution	39.880 - 2.500
R-factor	0.1909
Rwork	0.188
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tfo
RMSD bond length	0.007
RMSD bond angle	1.481
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.880	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.053	0.237
Rmeas	0.064	0.290
Rpim	0.034
Number of reflections	10922	1042
<I/σ(I)>	12.7	2.9
Completeness [%]	96.2	81.4
Redundancy	3.4	2.9
CC(1/2)	0.997	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG4000, NaCl, Tris-Cl