7M1V

Structure of Zika virus NS2b-NS3 protease mutant binding the compound NSC86314 in the super-open conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-22
Detector	DECTRIS PILATUS 12M
Wavelength(s)	1.19499
Spacegroup name	P 1
Unit cell lengths	40.810, 42.637, 46.296
Unit cell angles	98.88, 92.11, 90.41

Refinement procedure

Resolution	33.680 - 1.600
Rwork	0.160
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6um3
RMSD bond length	0.015
RMSD bond angle	1.841
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.680	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.023	0.076
Rmeas	0.029
Number of reflections	38226	1474
<I/σ(I)>	25.1	8.2
Completeness [%]	93.9	72.9
Redundancy	2.6	2.2
CC(1/2)	0.996	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 ul of 0.3 mM protein and 0.4 mM of the compound NSC83614 in 100 mM NaCl, 20 mM Tris-Cl buffer (pH 8.0), was mixed with 0.2 ul of the well solution.