8A15

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2230

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	2019-11-09
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.8266
Spacegroup name	P 21 21 21
Unit cell lengths	49.333, 60.535, 81.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.370 - 1.230
R-factor	0.1339
Rwork	0.133
R-free	0.14650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.006
RMSD bond angle	0.974
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.240	1.300
High resolution limit [Å]	1.230	1.230
Number of reflections	71889	11354
<I/σ(I)>	17.6	2.8
Completeness [%]	99.8	98.7
Redundancy	6.51	6.39
CC(1/2)	0.999	0.894

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 21% PEG2000