9GS4

SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571130

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)	1.033210
Spacegroup name	P 31 2 1
Unit cell lengths	168.510, 168.510, 51.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.640 - 2.000
R-factor	0.1954
Rwork	0.201
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.929
Data reduction software	XDS (BUILT=20210205)
Data scaling software	XDS (BUILT=20210205)
Phasing software	PHENIX (1.21.1-5286)
Refinement software	PHENIX (1.21.1-5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.640	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.198	2.647
Rmeas	0.211	2.825
Rpim	0.074	0.980
Number of reflections	57172	5643
<I/σ(I)>	6.69	0.53
Completeness [%]	98.2	99.88
Redundancy	8.1	8.2
CC(1/2)	0.995	0.248

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