7AS3

Influenza A PB2 (H357N 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	2020-03-05
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54187
Spacegroup name	P 31 2 1
Unit cell lengths	64.807, 64.807, 75.634
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.420 - 1.650
R-factor	0.1709
Rwork	0.168
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p1u
RMSD bond length	0.010
RMSD bond angle	1.550
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]	32.420	32.420	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.047	0.029	1.220
Rmeas	0.050	0.031	1.414
Total number of observations	158097
Number of reflections	26694	350	1861
<I/σ(I)>	17.1	60.53	0.99
Completeness [%]	98.2	99.2	94.1
Redundancy	5.923	9.009	3.876
CC(1/2)	0.999	0.999	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291.15	TRIS, Magnesium chloride, PEG 8000