5WAP

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10i (SRI-30025)

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	2016-06-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	90.653, 90.653, 135.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.792 - 2.201
R-factor	0.2269
Rwork	0.226
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.482
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	0.074	0.052	0.813
Rmeas	0.079	0.055	0.879
Rpim	0.027	0.020	0.324
Total number of observations	122464
Number of reflections	14620
<I/σ(I)>	14.5
Completeness [%]	99.7	99.4	97.5
Redundancy	8.4	8	6.7
CC(1/2)		0.998	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	0.1 M CAPSO pH 9.5, 1 M Ammonium sulfate, 10 mM MnCl2, 10 mM MgCl2