9GRP

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

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	2021-08-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033220
Spacegroup name	P 31 2 1
Unit cell lengths	167.740, 167.740, 51.670
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.420 - 2.100
R-factor	0.184
Rwork	0.184
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.894
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]	48.420	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.391	3.807
Rmeas	0.410	3.986
Rpim	0.122	1.172
Number of reflections	48769	4847
<I/σ(I)>	6.77
Completeness [%]	99.9	99.94
Redundancy	11.5	11.6
CC(1/2)	0.992	0.217

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