7T2V

SARS CoV2 Mpro C145S mutant

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	2021-03-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	61.590, 67.510, 77.650
Unit cell angles	102.11, 89.30, 106.41

Refinement procedure

Resolution	38.050 - 2.470
R-factor	0.1978
Rwork	0.196
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native Mpro structure
RMSD bond length	0.005
RMSD bond angle	1.141
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.050	38.050	2.530
High resolution limit [Å]	2.470	11.050	2.470
Rmerge	0.181	0.059	0.879
Rmeas	0.196	0.064	1.020
Total number of observations	249278
Number of reflections	40724	450	2892
<I/σ(I)>	8.33	26.06	1.73
Completeness [%]	96.8	96.6	93.6
Redundancy	6.121	7.087	3.861
CC(1/2)	0.994	0.997	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1MMESpH6.5,20%v/vPEGSmear High