7E35

Crystal structure of the SARS-CoV-2 papain-like protease (PLPro) C112S mutant bound to compound S43

Replaces:  7D7T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 65 2 2
Unit cell lengths	99.820, 99.820, 298.324
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	86.450 - 2.400
R-factor	0.2833
Rwork	0.281
R-free	0.31710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w9c
RMSD bond length	0.013
RMSD bond angle	1.865
Data reduction software	XDS (20200131)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.450	86.450	2.750
High resolution limit [Å]	2.400	8.850	2.400
Rmerge	0.172	0.048	2.410
Total number of observations		23809	30227
Number of reflections	17132	856	857
<I/σ(I)>	19.1
Completeness [%]	92.2	99.9	84.8
Redundancy	37.2	27.8	35.3
CC(1/2)	0.998	0.998	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	0.1M sodium citrate tribasic dihydrate at pH 5.5, 16%(v/v) PEG 8000