5WDC

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9e (SRI-29843)

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	2017-02-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	90.777, 90.777, 134.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.866 - 2.100
R-factor	0.2196
Rwork	0.218
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.562
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.059	0.029	0.986
Rmeas	0.063	0.032	1.067
Rpim	0.022	0.011	0.398
Number of reflections	16686
<I/σ(I)>	11.7
Completeness [%]	99.1	98.6	93
Redundancy	7.7	7.5	6.4
CC(1/2)		0.998	0.729

Crystallization Conditions

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