5IF8

Crystal structure of polymerase acid protein (PA) from Influenza A virus, WILSON-SMITH/1933 (H1N1) bound to fragment hit EBSI-2643 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.99985
Spacegroup name	P 65 2 2
Unit cell lengths	68.780, 68.780, 396.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.025 - 2.300
R-factor	0.1846
Rwork	0.182
R-free	0.23150
RMSD bond length	0.008
RMSD bond angle	0.872
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]	41.025	41.025	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.042	0.017	0.504
Number of reflections	25953
<I/σ(I)>	29.97	76.11	3.94
Completeness [%]	99.6	81	100
Redundancy	6.9
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	20 mg/mL protein against Morpheus screen condition A2 10% PEG 8000, 20% EG, 0.03 M each divalent cation, 0.1 M MES/imidazole pH 6.5, crystal tracking ID 254988a2, unique puck ID wbm4-4