5WFZ

Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 8e (SRI-30049)

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	2016-03-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	90.300, 90.300, 133.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.926 - 2.350
R-factor	0.2082
Rwork	0.207
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.435
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	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.085	0.037	0.907
Rmeas	0.093	0.040	0.986
Rpim	0.035	0.016	0.382
Number of reflections	11862
<I/σ(I)>	7.6
Completeness [%]	99.9	99.6	100
Redundancy	6.9	6.4	6.5
CC(1/2)		0.999	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.6	291	1.1 M Ammonium sulfate, CAPSO pH 9.6, 50 mM MnCl2, 50 mM MgCl2