28WF

SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative ligand AD1

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]	90
Detector technology	PIXEL
Collection date	2024-10-02
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.918400
Spacegroup name	P 31 2 1
Unit cell lengths	170.157, 170.157, 52.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.630 - 1.700
R-factor	0.2597
Rwork	0.259
R-free	0.27810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	Aimless (1.12.10)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.026)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.540	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.318	2.006
Rmeas	0.335	2.107
Rpim	0.103	0.645
Number of reflections	95248	4699
<I/σ(I)>	11.8	2.5
Completeness [%]	100.0	100
Redundancy	20.4	20.8
CC(1/2)	0.997	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.1 M MES (pH 5.6), 12% PEG 3350, 60 mM magnesium chloride