5WB3

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10j (SRI-30026)

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	90.698, 90.698, 134.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.582 - 2.203
R-factor	0.2165
Rwork	0.215
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.583
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	0.033	1.070
Rmeas	0.068	0.036	1.148
Rpim	0.024	0.014	0.410
Total number of observations	113676
Number of reflections	14550
<I/σ(I)>	13
Completeness [%]	100.0	99.6	100
Redundancy	7.8	7.3	7.8
CC(1/2)		0.997	0.776

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 Ammonium Sulfate, 10 mM MnCl2, 10 mM MgCl2, 1% PVP K15