5W73

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9f (SRI-29835)

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	2017-04-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.843, 89.843, 135.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.236 - 2.202
R-factor	0.2187
Rwork	0.217
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.820
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.056	0.030	0.938
Rmeas	0.061	0.033	1.019
Rpim	0.023	0.013	0.388
Total number of observations	103386
Number of reflections	14365	1560	1390
<I/σ(I)>	11.9
Completeness [%]	99.9	99.9	98.9
Redundancy	7.2	6.7	6.6
CC(1/2)		0.998	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	0.1 M HEPES pH 7.8, 1.0M Ammonium Sulfate, 10 mM MnCl2, 10 mM MgCl2, 1% PVP K15