7YBG

Crystal structure of the SARS-CoV-2 papain-like protease (C111S mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 32 2 1
Unit cell lengths	80.856, 80.856, 135.938
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.420 - 1.900
R-factor	0.1744
Rwork	0.173
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p16
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4 (16-JUL-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.420	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.132	1.268
Rpim	0.032	0.290
Number of reflections	41242	2750
<I/σ(I)>	14.8	2.6
Completeness [%]	99.9
Redundancy	18.5
CC(1/2)	0.999	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1.4 M sodium malonate dibasic monohydrate