8DIE

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979460
Spacegroup name	P 1 21 1
Unit cell lengths	44.923, 53.751, 115.119
Unit cell angles	90.00, 101.06, 90.00

Refinement procedure

Resolution	38.638 - 1.900
R-factor	0.2563
Rwork	0.254
R-free	0.30350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ng3
RMSD bond length	0.008
RMSD bond angle	0.909
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.940	38.940	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.460	0.105
Rmeas	0.498	0.115	11.286
Rpim	0.188	0.045	4.222
Total number of observations	286886
Number of reflections	42049	410	2735
<I/σ(I)>	4.5
Completeness [%]	98.5	97.2	98.9
Redundancy	6.8	6.3	6.9
CC(1/2)	0.986	0.993	0.081

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M MES pH 6.5, 20% PEG 6000