7O55

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2231

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 43 2 2
Unit cell lengths	42.687, 42.687, 215.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.120 - 1.950
R-factor	0.1911
Rwork	0.189
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.008
RMSD bond angle	0.972
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]	43.150	2.060
High resolution limit [Å]	1.950	1.950
Number of reflections	15592	2322
<I/σ(I)>	23.02	4.19
Completeness [%]	99.7
Redundancy	13.58
CC(1/2)	0.999	0.991

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