9GNY

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

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	2021-10-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033150
Spacegroup name	P 31 2 1
Unit cell lengths	167.040, 167.040, 51.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.470 - 1.800
R-factor	0.1903
Rwork	0.190
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.253
Data reduction software	XDS (BUILT=20210205)
Data scaling software	XDS (BUILT=20210205)
Phasing software	PHENIX (1.19.2-4158)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.470	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.224	4.862
Rmeas	0.234	5.080
Rpim	0.068	1.465
Number of reflections	76124	7534
<I/σ(I)>	9.01
Completeness [%]	99.8	99.8
Redundancy	11.6	11.9
CC(1/2)	0.998	0.162

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