8RV6

SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2

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	2023-03-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	171.031, 171.031, 51.867
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.350 - 2.250
R-factor	0.1968
Rwork	0.195
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless (0.7.9)
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.950	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.290	2.916
Rmeas	0.298	2.989
Rpim	0.066	0.654
Number of reflections	41455	78661
<I/σ(I)>	8.6	1.5
Completeness [%]	100.0	100
Redundancy	20.4	20.8
CC(1/2)	0.997	0.572

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, 0.1 M magnesium chloride