7ZQ1

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2205

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)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	48.982, 60.436, 81.351
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.740 - 1.520
R-factor	0.1344
Rwork	0.133
R-free	0.16310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.007
RMSD bond angle	0.919
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]	48.510	1.610
High resolution limit [Å]	1.520	1.520
Number of reflections	37884	6002
<I/σ(I)>	24.2	3.27
Completeness [%]	99.8	99.5
Redundancy	6.52	6.52
CC(1/2)	0.999	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.1 M sodium acetate 0.2 M ammonium sulfate 20 % PEG2000 macroseeding was performed to obtain larger crystal