4E5G

Crystal structure of avian influenza virus PAn bound to compound 2

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	2011-04-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	126.892, 133.659, 126.778
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.843 - 2.647
R-factor	0.2456
Rwork	0.243
R-free	0.28530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e5e
RMSD bond length	0.009
RMSD bond angle	1.063
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]	44.843	44.843	2.740
High resolution limit [Å]	2.647	5.710	2.647
Rmerge	0.072	0.034	0.495
Number of reflections	31706
<I/σ(I)>	10
Completeness [%]	99.9	99.4	99.9
Redundancy	12.4	11.9	12

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