4MJV

Influenza Neuraminidase in complex with a novel antiviral compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-15
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	I 4
Unit cell lengths	90.744, 90.744, 112.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.663 - 2.650
R-factor	0.2085
Rwork	0.200
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.228
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000	45.000	2.700
High resolution limit [Å]	2.650	7.180	2.650
Rmerge	0.154	0.065	0.466
Number of reflections	10944
<I/σ(I)>	8.3
Completeness [%]	82.9	98.1	100
Redundancy	7	7.3	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	0.1M MES, 0.2M MgCl2, 10% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 292K, pH 6.5