5RH1

PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.913
Spacegroup name	C 1 2 1
Unit cell lengths	112.475, 52.980, 44.715
Unit cell angles	90.00, 102.63, 90.00

Refinement procedure

Resolution	54.880 - 1.960
R-factor	0.1869
Rwork	0.184
R-free	0.24290
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6lu7
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	BUSTER (2.10.3 (29-NOV-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.940	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.156	1.415
Rmeas	0.185	1.661
Rpim	0.097	0.858
Total number of observations	11115	1578
Number of reflections	18548	1249
<I/σ(I)>	4.2	3.3
Completeness [%]	99.7	97.2
Redundancy	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5