4MJU

Influenza Neuraminidase in complex with a novel antiviral compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
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	90.756, 90.756, 111.902
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.204 - 2.350
R-factor	0.1857
Rwork	0.180
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ht5
RMSD bond length	0.007
RMSD bond angle	1.128
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	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.110	0.057	0.374
Number of reflections	17318
<I/σ(I)>	11.6
Completeness [%]	91.6	99.2	99.3
Redundancy	6.8	7.2	5.8

Crystallization Conditions

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