5W44

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7a (SRI-29770)

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	2015-07-16
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 64 2 2
Unit cell lengths	74.111, 74.111, 127.845
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.591 - 2.100
R-factor	0.1947
Rwork	0.193
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5des
RMSD bond length	0.005
RMSD bond angle	0.625
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
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	0.094	0.050	0.624
Rmeas	0.097	0.052	0.650
Rpim	0.024	0.013	0.178
Total number of observations	210115
Number of reflections	12718	1438	1212
<I/σ(I)>	7.2
Completeness [%]	99.7	99.9	97.6
Redundancy	16.5	15.6	11.6
CC(1/2)		0.999	0.927

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