6WUU

Crystal structure of the SARS CoV-2 Papain-like protease in complex with peptide inhibitor VIR250

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	58.425, 189.693, 63.118
Unit cell angles	90.00, 98.66, 90.00

Refinement procedure

Resolution	94.850 - 2.790
R-factor	0.1973
Rwork	0.195
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w9c
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.850	94.850	2.930
High resolution limit [Å]	2.790	9.250	2.790
Rmerge	0.158	0.058	1.788
Rmeas	0.170	0.063	1.944
Rpim	0.064	0.023	0.753
Total number of observations	237255	6681	28852
Number of reflections	33589	953	4431
<I/σ(I)>	10.1	33.5	1.1
Completeness [%]	99.6	99.8	99.1
Redundancy	7.1	7	6.5
CC(1/2)	0.996	0.996	0.437

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Ammonium Sulfate