4E5I

Crystal structure of avian influenza virus PAn bound to compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	126.332, 134.828, 126.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.135 - 2.944
R-factor	0.3224
Rwork	0.320
R-free	0.36830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e5e
RMSD bond length	0.006
RMSD bond angle	0.877
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.135	46.135	3.060
High resolution limit [Å]	2.944	6.350	2.944
Rmerge	0.071	0.030	0.488
Number of reflections	22442
<I/σ(I)>	9.5
Completeness [%]	96.6	99.8	74.4
Redundancy	8.4	8.6	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	1.5 M ammonium sulfate, 2% PEG1500, 1 mM manganese chloride, 0.1 M Tris-Cl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K