8AQA

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2260

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-17
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	48.458, 60.598, 83.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.850 - 1.350
R-factor	0.143
Rwork	0.142
R-free	0.16490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.007
RMSD bond angle	1.004
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.855	1.430
High resolution limit [Å]	1.350	1.350
Rmerge	0.054	0.383
Number of reflections	53636	8354
<I/σ(I)>	17.67	3.14
Completeness [%]	98.1	95.8
Redundancy	7.26	7.51
CC(1/2)	0.998	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1 M sodium acetate pH 4.6 0.2 M ammonium sulfate 16% PEG 2000