6FS8

Influenza B/Memphis/13/03 endonuclease with bound inhibitor, baloxavir acid (BXA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.254
Spacegroup name	P 43
Unit cell lengths	59.820, 59.820, 125.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.860 - 1.800
R-factor	0.18494
Rwork	0.183
R-free	0.21507
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB:5FML
RMSD bond length	0.010
RMSD bond angle	1.437
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.860	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.064	0.471
Number of reflections	37506
<I/σ(I)>	13.6	2.6
Completeness [%]	91.8	93.7
Redundancy	3.6	3.4
CC(1/2)	0.998	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Protein, at 15-17 mg/ml, was incubated with 10-fold molar excess of BXA for 30 min at RT, mixtures were centrifuged at RT for 5 minutes at 12000 g, and soluble fraction was used for crystallization trials (final protein concentration 8-10 mg/ml). Mother liquor was 0.2 M NaCl, 0.1 M Na(CH3)2AsO2 pH 6.5, 2 M (NH4)2SO4