9KR5

Crystal structure of SARS-CoV-2 main protease in complex with compound 3

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	2024-04-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	97.479, 81.645, 51.583
Unit cell angles	90.00, 115.02, 90.00

Refinement procedure

Resolution	30.750 - 1.920
R-factor	0.1848
Rwork	0.183
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.270
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.920	1.920
Number of reflections	28258	4013
<I/σ(I)>	13.46
Completeness [%]	99.2
Redundancy	3.42
CC(1/2)	0.990	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v)