4E5L

Crystal structure of avian influenza virus PAn bound to compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	126.475, 133.493, 126.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.190 - 2.469
R-factor	0.2417
Rwork	0.239
R-free	0.28830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e5e
RMSD bond length	0.011
RMSD bond angle	1.169
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]	16.190	16.190	2.590
High resolution limit [Å]	2.469	5.330	2.469
Rmerge	0.081	0.039	0.528
Number of reflections	38006
<I/σ(I)>	10
Completeness [%]	100.0	100	99.9
Redundancy	10.3	10	9.6

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