8AQB

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2257

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	2020-11-28
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.82656
Spacegroup name	P 21 21 21
Unit cell lengths	48.366, 60.716, 82.932
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.500 - 1.280
R-factor	0.1318
Rwork	0.131
R-free	0.15450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.006
RMSD bond angle	0.926
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]	41.780	1.360
High resolution limit [Å]	1.280	1.280
Rmerge	0.046	0.489
Number of reflections	63654	10128
<I/σ(I)>	21.51	3.66
Completeness [%]	99.9	99.7
Redundancy	8.05	8.18
CC(1/2)	0.999	0.917

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 15% PEG2000