5WEI

Crystal structure of the influenza virus PA endonuclease (E119D mutant) 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	2016-11-17
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.474, 89.474, 133.662
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.333 - 2.250
R-factor	0.1978
Rwork	0.197
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.591
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	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.099	0.062
Rmeas	0.105	0.067
Rpim	0.036	0.023	0.451
Total number of observations	113235
Number of reflections	13223
<I/σ(I)>	11
Completeness [%]	99.6	99	97.5
Redundancy	8.6	8.5	5.9
CC(1/2)		0.994	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	0.8 M Ammonium Sulfate, CAPSO pH 9.5, 50 mM MnCl2, 50 mM MgCl2