7JU7

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	98.591, 81.299, 51.859
Unit cell angles	90.00, 114.62, 90.00

Refinement procedure

Resolution	43.500 - 1.600
R-factor	0.1698
Rwork	0.169
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jfq
RMSD bond length	0.016
RMSD bond angle	1.429
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]	43.500	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.084	0.877
Rmeas	0.098	1.111
Rpim	0.050	0.672
Number of reflections	48121	2341
<I/σ(I)>	26.3	1.1
Completeness [%]	98.5	95.4
Redundancy	3.5	2.3
CC(1/2)	0.999	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	296	0.2 M NaCl, 0.1 M MES, 20% (w/v) PEG 6000