5GPI

Crystal Structures of Unlinked NS2B-NS3 Protease from Zika Virus and Its Complex with a Reverse Peptide Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0004
Spacegroup name	P 21 21 21
Unit cell lengths	60.270, 60.380, 215.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.168 - 1.578
R-factor	0.1696
Rwork	0.166
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gj4
RMSD bond length	0.003
RMSD bond angle	0.623
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.380	1.600
High resolution limit [Å]	1.578	1.580
Rmerge	0.134	0.647
Number of reflections	108603
<I/σ(I)>	7.4	1.8
Completeness [%]	99.6	95.4
Redundancy	6.8	5.9
CC(1/2)	0.987	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2M Ammonium sulfate, 0.1M sodium acetate trihydrate 4.6, 30% PEG 2000