8Y7T

Crystal structure of SARS-CoV-2 main protease in complex with C2

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	C 1 2 1
Unit cell lengths	113.080, 53.970, 45.070
Unit cell angles	90.00, 101.03, 90.00

Refinement procedure

Resolution	55.500 - 2.500
R-factor	0.2041
Rwork	0.201
R-free	0.26590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7p
RMSD bond length	0.010
RMSD bond angle	1.280
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.500	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.082	0.735
Rmeas	0.089	0.800
Rpim	0.035	0.312
Number of reflections	9350	1054
<I/σ(I)>	14.3	2.7
Completeness [%]	99.9	100
Redundancy	6.4
CC(1/2)	0.998	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.2 M ammonium sulfate, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG3350