5WF3

Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 9k (SRI-30023)

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	90.679, 90.679, 133.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.060 - 2.251
R-factor	0.2049
Rwork	0.204
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.587
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	0.130	0.081	0.736
Rmeas	0.136	0.085	0.809
Rpim	0.042	0.026	0.323
Total number of observations	127674
Number of reflections	13414
<I/σ(I)>	9.5
Completeness [%]	98.6	99.3	88.2
Redundancy	9.5	10.3	4.9
CC(1/2)		0.995	0.841

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