5W9G

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

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	90.249, 90.249, 135.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.677 - 2.100
R-factor	0.2258
Rwork	0.225
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.607
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.056	0.033	1.011
Rmeas	0.061	0.036	1.092
Rpim	0.022	0.014	0.406
Total number of observations	125546
Number of reflections	16670
<I/σ(I)>	12.3
Completeness [%]	99.4	99.7	95.6
Redundancy	7.5	7.1	6.7
CC(1/2)		0.997	0.759

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