6EUX

Structure of the midlink and cap-binding domains of influenza B polymerase PB2 subunit with a bound azaindazole cap-binding inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-02
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 31 2 1
Unit cell lengths	73.200, 73.200, 103.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.140 - 2.050
R-factor	0.23065
Rwork	0.229
R-free	0.25404
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wsa
RMSD bond length	0.007
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.050	2.050
Rmerge	0.119	1.100
Number of reflections	20671
<I/σ(I)>	10.46	1.75
Completeness [%]	99.7	99.7
Redundancy	5.7	5.78
CC(1/2)	0.997	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Crystals were obtained by mixing FluB double domain at 15 mg/ml in 50 mM Tris pH 7.5 and 10% glycerol and 5 mM of VX-787 with 0.1 M PTCP and 25% PEG1500.