5W92

Crystal structure of the influenza virus PA endonuclease in complex with an inhibitor - SRI-30049

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97903
Spacegroup name	I 4 2 2
Unit cell lengths	90.448, 90.448, 134.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.728 - 2.300
R-factor	0.2146
Rwork	0.212
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.856
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.093	0.068	1.162
Rmeas	0.100	0.074	1.248
Rpim	0.037	0.028	0.450
Total number of observations	93927
Number of reflections	12734
<I/σ(I)>	11.8
Completeness [%]	99.9	99.1	100
Redundancy	7.4	6.8	7.5
CC(1/2)		0.997	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	0.1 M HEPES pH 7.8, 1.0 M AmSO4, 10 mM MnCl2, 10 mM MgCl2, 1% PVP K15