7PG1

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2221

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	2020-11-30
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 43 2 2
Unit cell lengths	42.517, 42.517, 215.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.590 - 1.950
R-factor	0.1878
Rwork	0.185
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.009
RMSD bond angle	0.991
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]	43.100	2.070
High resolution limit [Å]	1.950	1.950
Number of reflections	15399	2415
<I/σ(I)>	29.03	4.84
Completeness [%]	100.0	100
Redundancy	14.29	13.6
CC(1/2)	1.000	0.982

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 17% PEG2000