5IF7

Crystal structure of polymerase acid protein (PA) from Influenza A virus, WILSON-SMITH/1933 (H1N1) bound to fragment hit EBSI-279 N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	69.210, 69.210, 399.480
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.546 - 2.650
R-factor	0.1892
Rwork	0.183
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iuj
RMSD bond length	0.007
RMSD bond angle	0.828
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.546	44.546	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.081	0.039	0.578
Number of reflections	15474
<I/σ(I)>	21.7	43.35	4.33
Completeness [%]	87.6	77.2	90
Redundancy	9.8
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	20 mg/mL protein against Morpheus screen condition H6 10% PEG 8000, 20% EG, 0.02 M each amino acid, 0.1 M MOPS/Hepes pH 7.5, unique puck ID pyl5-5