5WA7

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9b (SRI-30101)

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	2017-02-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	90.298, 90.298, 135.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.445 - 2.204
R-factor	0.2328
Rwork	0.232
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.529
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	0.063	0.036	1.398
Rmeas	0.068	0.040	1.512
Rpim	0.026	0.015	0.572
Number of reflections	14445
<I/σ(I)>	12.7
Completeness [%]	99.3	99.4	98.9
Redundancy	7	6.5	6.7
CC(1/2)		0.999	0.675

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