5WCS

Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 6b (SRI-29789)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 64 2 2
Unit cell lengths	74.666, 74.666, 125.722
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.168 - 2.525
R-factor	0.2082
Rwork	0.206
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.420
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	2.620
High resolution limit [Å]	2.525	5.450	2.530
Rmerge	0.122	0.065	1.060
Rmeas	0.125	0.067	1.096
Rpim	0.027	0.015	0.271
Number of reflections	7482
<I/σ(I)>	8.4
Completeness [%]	99.7	99.7	97.5
Redundancy	21.4	19	15.3
CC(1/2)		0.998	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M MgCl2, 2 mM MnCl2, 0.1 M Tris pH 8.5, 30% PEG 3000