5W7U

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 8f (SRI-29928)

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	2016-06-07
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	90.746, 90.746, 135.256
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.084 - 2.200
R-factor	0.2197
Rwork	0.218
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.902
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	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.051	0.031	0.708
Rmeas	0.054	0.033	0.760
Rpim	0.017	0.011	0.270
Total number of observations	135750
Number of reflections	14588
<I/σ(I)>	12.5
Completeness [%]	98.9	97.3	91.8
Redundancy	9.3	8.9	6.9
CC(1/2)		0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	0.1 M CAPSO pH 9.5, 1 M Ammonium Sulfate, 10 mM MnCl2, 10 mM MgCl2