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Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA)pUpUpApApA (Cap-0) and S-Adenosylmethionine (SAM).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 32 2 1
Unit cell lengths	166.948, 166.948, 98.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.970 - 2.050
R-factor	0.1667
Rwork	0.166
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w4h
RMSD bond length	0.004
RMSD bond angle	1.290
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.083	1.079
Rmeas	0.089	1.156
Rpim	0.032	0.415
Number of reflections	99216	4938
<I/σ(I)>	24.1	2.1
Completeness [%]	100.0	99.8
Redundancy	7.6	7.6
CC(1/2)	0.996	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	292	Protein: 5.3 mg/ml (nsp10/nsp16 1:1), 0.15M Sodium chloride, 0.01M Tris pH 7.5 , 2mM SAM, 1mM TCEP, 5% Glycerol; Screen: ComPAS (G5), 0.1M Sodium citrate pH 5.6, 1.0M Ammonium dihydrogen phosphate; Soak: 1.5 hours, 0.2mM [M7Gppp]rArUrUrArArA, 5mM SAM, 5mM Manganese chloride; Cryo: 4M Sodium formate.