5V0U

Crystal structure of polymerase acid protein (PA) from Influenza A virus, WILSON-SMITH/1933 (H1N1) bound to follow on fragment EBSI-4723 4-(5-chlorothiophen-2-yl)-1H-pyrazole

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	2017-02-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	68.850, 68.850, 396.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.057 - 2.450
R-factor	0.1735
Rwork	0.170
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iuj
RMSD bond length	0.007
RMSD bond angle	0.796
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]	41.057	41.057	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.092	0.046	0.572
Rmeas	0.095	0.049	0.591
Total number of observations	314150
Number of reflections	22964	321	1536
<I/σ(I)>	20.66	39.48	4.75
Completeness [%]	99.9	96.7	100
Redundancy	14.438	10.33	14.951
CC(1/2)	0.998	0.996	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	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 soaked with BSI4723 for 6 days at 25 mM from a 250 mM stock solution in DMSO-d6