7ZW5

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2259

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	49.048, 60.617, 82.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.140 - 1.380
R-factor	0.1351
Rwork	0.134
R-free	0.15610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.006
RMSD bond angle	0.972
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]	48.920	1.460
High resolution limit [Å]	1.380	1.380
Number of reflections	51551	8117
<I/σ(I)>	24.22	3.19
Completeness [%]	99.8	98.9
Redundancy	7.24	6.97
CC(1/2)	0.999	0.915

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 14% PEG2000