7AS2

Influenza A PB2 (M431 mutation) in complex with VX-787

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-29
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54187
Spacegroup name	P 1
Unit cell lengths	29.190, 37.120, 38.450
Unit cell angles	71.85, 75.39, 75.92

Refinement procedure

Resolution	24.340 - 1.750
R-factor	0.162
Rwork	0.160
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p1u
RMSD bond length	0.010
RMSD bond angle	1.597
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.340	24.340	1.820
High resolution limit [Å]	1.720	5.110	1.720
Rmerge	0.036	0.022	0.199
Rmeas	0.050	0.032	0.281
Total number of observations	21632
Number of reflections	11714	549	670
<I/σ(I)>	14.81	33	2.9
Completeness [%]	75.3	91.8	26.7
Redundancy	1.847	1.985	1.487
CC(1/2)	0.998	0.997	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291.15	Magnesium chloride, Calcium chloride, Tris (base), BICINE, PEG 500, PEG 20000