5RHF

PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-34 (Mpro-x2754)

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	2020-04-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.913
Spacegroup name	C 1 2 1
Unit cell lengths	112.117, 52.808, 44.438
Unit cell angles	90.00, 103.07, 90.00

Refinement procedure

Resolution	54.610 - 1.760
R-factor	0.1773
Rwork	0.175
R-free	0.22770
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6lu7
RMSD bond length	0.008
RMSD bond angle	1.000
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]	54.620	1.800
High resolution limit [Å]	1.760	1.760
Rmerge	0.138	1.777
Rmeas	0.162	2.142
Rpim	0.084	1.175
Total number of observations	87273	4245
Number of reflections	25070
<I/σ(I)>	5.4	0.7
Completeness [%]	99.4	98.2
Redundancy	3.5	3.1
CC(1/2)	0.990	0.249

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