6CF5

Crystal structure of the A/Viet Nam/1203/2004(H5N1) influenza virus hemagglutinin in complex with small molecule N-Cyclohexyltaurine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	80
Detector technology	PIXEL
Collection date	2015-02-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	72.583, 232.980, 72.626
Unit cell angles	90.00, 118.91, 90.00

Refinement procedure

Resolution	37.583 - 2.040
R-factor	0.1929
Rwork	0.191
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fqi
RMSD bond length	0.003
RMSD bond angle	0.597
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.080
High resolution limit [Å]	2.040	2.040
Rpim	0.020	0.080
Number of reflections	131851	6021
<I/σ(I)>	29.3	6.9
Completeness [%]	98.4	88.9
Redundancy	3.5	2.9
CC(1/2)	0.990	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	100 mM of CHES, pH 9.5 and 40% v/v PEG600, 20 degree celsiu