9GTF

SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 57256190

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	2022-08-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033200
Spacegroup name	P 31 2 1
Unit cell lengths	169.330, 169.330, 51.870
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.880 - 2.280
R-factor	0.1817
Rwork	0.179
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.214
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]	48.880	2.362
High resolution limit [Å]	2.280	2.280
Rmerge	0.206	2.094
Rmeas	0.221	2.248
Rpim	0.078	0.807
Number of reflections	38979	3889
<I/σ(I)>	8.49	0.84
Completeness [%]	99.7	100
Redundancy	8	7.7
CC(1/2)	0.995	0.326

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