8RV5

SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2023-03-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	167.813, 167.813, 51.683
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.120 - 2.050
R-factor	0.1882
Rwork	0.187
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.953
Data reduction software	XDS
Data scaling software	Aimless (0.7.9)
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.184	2.732
Rmeas	0.189	2.802
Rpim	0.042	0.620
Number of reflections	104978	81591
<I/σ(I)>	12.1	1.3
Completeness [%]	100.0	100
Redundancy	20.2	20.3
CC(1/2)	0.999	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.1 M MES (pH 5.6), 12% PEG 3350, 0.18 M magnesium chloride