6BR5

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	110.056, 110.056, 70.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.911 - 2.038
R-factor	0.168872122738
Rwork	0.166
R-free	0.22163
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gzo
RMSD bond length	0.007
RMSD bond angle	0.950
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]	43.280	2.090
High resolution limit [Å]	2.030	2.040
Rmerge	0.106	0.918
Rmeas	0.110	0.953
Rpim	0.029	0.253
Number of reflections	28004	1919
<I/σ(I)>	20.1	3.3
Completeness [%]	99.6	95.1
Redundancy	14.4	13.6
CC(1/2)		0.933

Crystallization Conditions

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