8RV4

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	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	90
Detector technology	PIXEL
Collection date	2023-08-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97624
Spacegroup name	P 31 2 1
Unit cell lengths	168.545, 168.545, 52.174
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.980 - 2.350
R-factor	0.2043
Rwork	0.203
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.002
Data reduction software	xia2
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]	84.270	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.184	2.340
Rmeas	0.189	2.396
Rpim	0.041	0.514
Number of reflections	35621	73623
<I/σ(I)>	12.1	1.8
Completeness [%]	100.0	100
Redundancy	20.8	21.4
CC(1/2)	0.999	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.1 M MES (pH 5.6), 5% PEG 3350, 0.24 M magnesium chloride