7LFV

Crystal structure of the SARS CoV-1 Papain-like protease in complex with peptide inhibitor VIR251

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	108
Detector technology	PIXEL
Collection date	2020-11-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 65 2 2
Unit cell lengths	103.610, 103.610, 265.354
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.340 - 2.230
R-factor	0.199
Rwork	0.197
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wuu
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]	132.680	132.680	2.300
High resolution limit [Å]	2.230	8.910	2.230
Rmerge	0.099	0.031	2.035
Rmeas	0.101	0.031	2.064
Rpim	0.016	0.005	0.341
Total number of observations	1632487	26857	135262
Number of reflections	42208	822	3796
<I/σ(I)>	30.9	113.2	2
Completeness [%]	99.9	100	99.3
Redundancy	38.7	32.7	35.6
CC(1/2)	1.000	1.000	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M ammonium sulfate, 16% w/v polyethylene glycol 3350