8Z4W

Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-20
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	58.232, 75.613, 88.350
Unit cell angles	106.05, 105.94, 105.14

Refinement procedure

Resolution	33.520 - 2.330
R-factor	0.1936
Rwork	0.192
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.606
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.750	2.450
High resolution limit [Å]	2.330	2.330
Rmerge	0.054	0.189
Rmeas	0.076	0.267
Rpim	0.053	0.188
Total number of observations	99447	14279
Number of reflections	53891	7813
<I/σ(I)>	3.7	2.2
Completeness [%]	97.1
Redundancy	1.8	1.8
CC(1/2)	0.995	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 8000, 100 mM HEPES/ Sodium hydroxide pH 7.5