6BR6

N2 neuraminidase in complex with a novel antiviral compound

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	2017-06-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.979
Spacegroup name	P 4 21 2
Unit cell lengths	108.457, 108.457, 70.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.503 - 2.040
R-factor	0.175912955444
Rwork	0.173
R-free	0.22463
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.009
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.504	2.100
High resolution limit [Å]	2.039	2.040
Rmerge	0.213	1.388
Rmeas	0.218	1.428
Rpim	0.050	0.330
Number of reflections	27261	2037
<I/σ(I)>	12.2	2.5
Completeness [%]	99.8	97.9
Redundancy	19.1	18
CC(1/2)		0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	0.1M Tris, pH 8.0 20% PEG 400