5WE9

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7b (SRI-29731)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-05
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9789
Spacegroup name	P 64 2 2
Unit cell lengths	74.081, 74.081, 127.694
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.574 - 1.804
R-factor	0.1914
Rwork	0.190
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.914
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	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.056	0.025	0.905
Rmeas	0.057	0.026	0.968
Rpim	0.013	0.006	0.333
Total number of observations	346860
Number of reflections	19618
<I/σ(I)>	11.5
Completeness [%]	99.5	99.5	95.4
Redundancy	17.7	17.9	7.7
CC(1/2)		0.999	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M Tris pH 8.5, 30% PEG 4000, 0.2 M MgCl2, 2 mM MnCl2