9FEH

Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the STM957 inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 65
Unit cell lengths	109.370, 109.370, 48.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.360 - 1.990
R-factor	0.2165
Rwork	0.216
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.622
Data reduction software	XDS (xdsapp v3.0)
Data scaling software	XDS (xdsapp v3.0)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.360	2.061
High resolution limit [Å]	1.990	1.990
Rmerge	0.343	3.814
Rmeas	0.351	3.908
Rpim	0.077	0.850
Number of reflections	23077	2291
<I/σ(I)>	7.72	0.48
Completeness [%]	99.9	99.91
Redundancy	20.5	21
CC(1/2)	0.997	0.449

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	12.5% w/v PEG 4000, 20% w/v 1,2,6-hexanetriol; 100mM Gly-Gly/AMPD pH 8.5; 10mM spermine, 10mM spermidine, 10mM 1,4-diaminobutane, 10mM DL-ornithine