9SP0

SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 1118

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]	293
Detector technology	PIXEL
Collection date	2024-05-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 31 2 1
Unit cell lengths	169.410, 169.410, 51.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.210 - 2.200
R-factor	0.1968
Rwork	0.196
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.900	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.132	2.748
Rmeas	0.139	2.902
Rpim	0.043	0.929
Number of reflections	43499	3758
<I/σ(I)>	14.9	1.2
Completeness [%]	100.0	100
Redundancy	20.5
CC(1/2)	0.999	0.585

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.1 M MES (pH 5.6), 11% PEG 3350, 0.16 M magnesium chloride