7R1T

Crystal structure of SARS-CoV-2 nsp10/nsp16 in complex with the SS148 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	168.216, 168.216, 51.505
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.560 - 2.700
R-factor	0.207260985597
Rwork	0.205
R-free	0.24735
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yz1
RMSD bond length	0.029
RMSD bond angle	1.041
Data reduction software	XDS (XDSAPP 2.0)
Data scaling software	XDS (XDSAPP 2.0)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.560	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.460	4.190
Rmeas	0.472	4.292
Number of reflections	23182	2267
<I/σ(I)>	8.07	0.56
Completeness [%]	100.0	100
Redundancy	20.4	21.1
CC(1/2)	0.991	0.270

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	10% w/v PEG 20,000, 20% v/v PEG MME 550; 0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate; 0.1 M MES/imidazole pH 6.5