9GUE

SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 57256189

This is a non-PDB format compatible entry.

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	2021-09-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033220
Spacegroup name	P 31 2 1
Unit cell lengths	167.670, 167.670, 51.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.400 - 1.950
R-factor	0.1708
Rwork	0.170
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.330
Data reduction software	XDS (BUILT=20210205)
Data scaling software	XDS (BUILT=20210205)
Phasing software	PHENIX (1.21-5207)
Refinement software	PHENIX (1.21-5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.245	2.913
Rmeas	0.257	2.913
Rpim	0.076	0.847
Number of reflections	60651	6001
<I/σ(I)>	10.36	1.34
Completeness [%]	100.0	100
Redundancy	11.5	11.8
CC(1/2)	0.997	0.454

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