9IR9

SARS-CoV-2 3CL protease (3CLpro) in complex with compound 6

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-12
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	45.494, 63.433, 105.604
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.780 - 1.490
R-factor	0.1979
Rwork	0.196
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
RMSD bond length	0.012
RMSD bond angle	1.331
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.380	1.580
High resolution limit [Å]	1.490	1.490
Rmerge	0.096	2.467
Rmeas	0.101	2.608
Rpim	0.028	0.833
Total number of observations	629947	67984
Number of reflections	50327	7240
<I/σ(I)>	13.7	0.9
Completeness [%]	100.0
Redundancy	12.5	9.4
CC(1/2)	0.999	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2-8% PEG6000, 100 mM MES, pH 6.0-7.25, 3% DMSO