5W3I

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 6e (SRI-29685)

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	2015-02-15
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	61.162, 61.162, 94.813
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.325 - 1.950
R-factor	0.1766
Rwork	0.175
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.755
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	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.066	0.033	0.955
Rmeas	0.070	0.035	1.003
Rpim	0.021	0.011	0.301
Total number of observations	173689
Number of reflections	15487
<I/σ(I)>	12.5
Completeness [%]	100.0	99.8	100
Redundancy	11.2	10.7	10.3
CC(1/2)		0.998	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.8 M Succinic Acid pH 7.0, 5 mM MnCl2, 5 mM MgCl2