5WFW

Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 10j (SRI-30026)

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	2016-04-20
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	90.425, 90.425, 133.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.970 - 2.292
R-factor	0.2134
Rwork	0.213
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.609
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	2.370
High resolution limit [Å]	2.290	4.930	2.290
Rmerge	0.089	0.051
Rmeas	0.094	0.054
Rpim	0.030	0.017	0.473
Total number of observations	127531
Number of reflections	12813
<I/σ(I)>	11
Completeness [%]	99.9	99.4	100
Redundancy	10	9.6	8
CC(1/2)		0.999	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.4	291	1 M Ammonium sulfate, 0.1 M CAPSO pH 9.4, 50 mM MnCl2, 50 mM MgCl2