5T1V

Crystal structure of Zika virus NS2B-NS3 protease in apo-form.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 41 21 2
Unit cell lengths	55.086, 55.086, 249.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.900 - 3.100
R-factor	0.22862
Rwork	0.223
R-free	0.28755
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB-5LC0
RMSD bond length	0.006
RMSD bond angle	1.247
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.150
High resolution limit [Å]	3.100	3.100
Rmerge	0.115	0.732
Number of reflections	7675
<I/σ(I)>	17.8	2.74
Completeness [%]	100.0	100
Redundancy	6.8	6.7
CC(1/2)		0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	Protein: 12.8mg/ml, 1M Sodium chloride, 0.05M Tris-HCl pH=8.5; Scrren: Classics II (H3), 0.24M Sodium malonate pH=7.0, 20% (w/v) PEG 3350