9GRQ

SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033200
Spacegroup name	P 31 2 1
Unit cell lengths	166.630, 166.630, 51.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.100 - 1.850
R-factor	0.1853
Rwork	0.185
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.861
Data reduction software	XDS (BUILT=20210205)
Data scaling software	XDS (BUILT=20210205)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.160	1.763
Rmeas	0.170	1.870
Rpim	0.057	0.619
Number of reflections	69991	6979
<I/σ(I)>	9.16
Completeness [%]	100.0	100
Redundancy	8.7	8.9
CC(1/2)	0.997	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid