3UBJ

Influenza hemagglutinin from the 2009 pandemic in complex with ligand LSTa

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]	110
Detector technology	CCD
Collection date	2010-12-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	66.851, 116.090, 118.397
Unit cell angles	61.05, 77.00, 80.39

Refinement procedure

Resolution	49.316 - 2.250
R-factor	0.204
Rwork	0.202
R-free	0.25240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lzg
RMSD bond length	0.003
RMSD bond angle	0.783
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.082	0.037	0.434
Number of reflections	131425
<I/σ(I)>	6.9
Completeness [%]	91.0	99.5	67.5
Redundancy	2.1	2.2	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	295.5	27% PEG-MME 2000, 0.1M Tris pH 8.8, VAPOR DIFFUSION, SITTING DROP, temperature 295.5K