5WG9

Crystal structure of the influenza virus PA endonuclease (E119D mutant) in complex with inhibitor 9b (SRI-30101)

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	90.612, 90.612, 133.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.036 - 2.300
R-factor	0.1997
Rwork	0.198
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.819
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]	40.000	40.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.097	0.064	0.697
Rmeas	0.103	0.068	0.776
Rpim	0.033	0.022	0.329
Total number of observations	110842
Number of reflections	12715
<I/σ(I)>	11.1
Completeness [%]	98.9	99.3	91.6
Redundancy	8.7	9.3	4.5
CC(1/2)		0.996	0.864

Crystallization Conditions

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