5WEB

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10e (SRI-30024)

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	90.793, 90.793, 135.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.885 - 2.254
R-factor	0.2212
Rwork	0.219
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.925
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	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.059	0.034	1.108
Rmeas	0.064	0.038	1.198
Rpim	0.024	0.014	0.449
Total number of observations	95657
Number of reflections	13682
<I/σ(I)>	11.3
Completeness [%]	99.8	99.2	99.8
Redundancy	7	6.5	6.8
CC(1/2)		0.999	0.726

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