7WO2

SARS-CoV-2 3CLPro Peptidomimetic Inhibitor TPM5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 2
Unit cell lengths	45.084, 62.914, 106.359
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.490 - 1.960
R-factor	0.1839
Rwork	0.182
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.007
RMSD bond angle	1.032
Data scaling software	HKL-3000
Refinement software	PHENIX (1.20-4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.990
High resolution limit [Å]	1.960	1.960
Number of reflections	22409	1579
<I/σ(I)>	53.7	17.8
Completeness [%]	100.0	100
Redundancy	10.5
CC(1/2)	0.998	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	100 mM MES (pH 6.0), 3% DMSO, 1 mM DTT and 5% polyethylene glycol (PEG) 6000