5RHE

PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-42 (Mpro-x2052)

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	2020-04-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.913
Spacegroup name	C 1 2 1
Unit cell lengths	112.943, 52.872, 44.546
Unit cell angles	90.00, 103.06, 90.00

Refinement procedure

Resolution	47.660 - 1.560
R-factor	0.1811
Rwork	0.179
R-free	0.21560
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6lu7
RMSD bond length	0.008
RMSD bond angle	0.980
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]	47.660	1.640
High resolution limit [Å]	1.560	1.560
Rmerge	0.076	1.238
Rmeas	0.090	1.527
Rpim	0.046	0.873
Total number of observations	129218	14796
Number of reflections	36226
<I/σ(I)>	8.1	0.7
Completeness [%]	98.4	95.7
Redundancy	3.6	2.9
CC(1/2)	0.998	0.379

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