5YOD

Crystal structure of zika virus NS3 protease in complex with a small molecule 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	2017-06-23
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 2 21
Unit cell lengths	59.366, 59.628, 215.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.070 - 1.900
R-factor	0.2483
Rwork	0.242
R-free	0.26830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h6v
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.740	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.088	0.749
Rpim	0.058	0.522
Number of reflections	61049	3898
<I/σ(I)>	9.9	2
Completeness [%]	99.6	100
Redundancy	6	5.7
CC(1/2)	0.998	0.533

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291.15	0.2M Ammonium sulfate, 0.1M Sodium acetate trihydrate pH 4.6, 25% PEG4000