7T2T

SARS-CoV2 Mpro native form

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	2020-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	114.170, 53.440, 44.870
Unit cell angles	90.00, 103.02, 90.00

Refinement procedure

Resolution	38.890 - 1.450
R-factor	0.1574
Rwork	0.155
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code: 7k6d
RMSD bond length	0.008
RMSD bond angle	1.472
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.890	38.890	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.072	0.043	1.391
Rmeas	0.075	0.045	1.506
Total number of observations	535143
Number of reflections	46003	546	3362
<I/σ(I)>	15.98	40.54	1.76
Completeness [%]	98.4	97.7	98.4
Redundancy	11.633	12.817	6.775
CC(1/2)	0.999	0.999	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	30% PEG 3350, 0.1 M Bis-tris propane pH 7.0