8Y7U

Crystal structure of SARS-CoV-2 main protease in complex with C5

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	2023-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	C 1 2 1
Unit cell lengths	113.933, 54.110, 45.387
Unit cell angles	90.00, 101.38, 90.00

Refinement procedure

Resolution	48.700 - 2.200
R-factor	0.2194
Rwork	0.217
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7p
RMSD bond length	0.010
RMSD bond angle	1.315
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]	48.700	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.076	0.851
Rmeas	0.083	0.888
Rpim	0.032	0.349
Number of reflections	13896	1208
<I/σ(I)>	13.3	2.5
Completeness [%]	99.9	100
Redundancy	6.5
CC(1/2)	0.998	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.2 M Bis-Tris pH 5.5, 25% w/v PEG3350