7L5D

The crystal structure of SARS-CoV-2 Main Protease in complex with demethylated analog of masitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97919
Spacegroup name	C 1 2 1
Unit cell lengths	97.436, 81.296, 51.558
Unit cell angles	90.00, 114.41, 90.00

Refinement procedure

Resolution	44.360 - 1.580
R-factor	0.1782
Rwork	0.177
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ju7
RMSD bond length	0.009
RMSD bond angle	1.030
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.500	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.080	0.845
Rmeas	0.094	1.029
Rpim	0.049	0.577
Number of reflections	49652	2212
<I/σ(I)>	23.1	0.98
Completeness [%]	99.4	89.9
Redundancy	3.6	2.8
CC(1/2)	0.991	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2M NACL, 0.1M MES, 20% (W/V) PEG6000