6Y3B

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2110

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	2019-04-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	48.626, 60.493, 83.139
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.910 - 1.590
R-factor	0.1631
Rwork	0.162
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.007
RMSD bond angle	0.934
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.910	1.690
High resolution limit [Å]	1.589	1.589
Rmerge	0.043	0.484
Rmeas	0.047	0.529
Rpim	0.019
Number of reflections	33699	5381
<I/σ(I)>	21.16	3.1
Completeness [%]	99.8	99.7
Redundancy	5.9
CC(1/2)	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.1 M sodium acetate 2.0 M ammonium sulfate