9Q8H

SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative BDH 34019023

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	2021-10-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033150
Spacegroup name	P 31 2 1
Unit cell lengths	168.200, 168.200, 52.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.560 - 1.802
R-factor	0.1925
Rwork	0.193
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.204
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]	48.560	1.866
High resolution limit [Å]	1.802	1.802
Rmerge	0.126	2.178
Rmeas	0.132	2.276
Rpim	0.039	0.657
Number of reflections	77858	2498
<I/σ(I)>	11.9	0.88
Completeness [%]	90.9	32.3
Redundancy	11.6	11.9
CC(1/2)	0.998	0.436

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