7AOL

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

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	2020-04-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	112.504, 52.829, 44.663
Unit cell angles	90.00, 102.80, 90.00

Refinement procedure

Resolution	27.430 - 1.470
R-factor	0.1663
Rwork	0.165
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ynq
RMSD bond length	0.007
RMSD bond angle	0.938
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	REFMAC (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.430	1.523
High resolution limit [Å]	1.470	1.470
Rmerge		0.878
Rmeas		1.028
Number of reflections	43435	4314
<I/σ(I)>	14.61
Completeness [%]	99.7
Redundancy	3.7
CC(1/2)	0.999	0.623

Crystallization Conditions

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