7AWW

Structure of SARS-CoV-2 Main Protease bound to Clonidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	112.954, 53.100, 44.586
Unit cell angles	90.00, 102.89, 90.00

Refinement procedure

Resolution	47.830 - 1.650
R-factor	0.1849
Rwork	0.184
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ynq
RMSD bond length	0.012
RMSD bond angle	1.265
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	REFMAC (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.830	1.709
High resolution limit [Å]	1.650	1.650
Number of reflections	30270	2921
<I/σ(I)>	12.5
Completeness [%]	97.4	95.19
Redundancy	3.9
CC(1/2)	0.999	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	PEG 1500 25%, 0.1 M MIB pH 7.5, 5% DMSO