8FWN

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRUS BEAMLINE MANACA
Synchrotron site	LNLS SIRUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977
Spacegroup name	P 32 2 1
Unit cell lengths	82.800, 82.800, 134.396
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.800 - 1.500
R-factor	0.1825
Rwork	0.182
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cmd
RMSD bond length	0.016
RMSD bond angle	1.389
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.800	1.554
High resolution limit [Å]	1.500	1.500
Number of reflections	85860	16922
<I/σ(I)>	17.26
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.999	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	100 mM Sodium acetate, 0.8 M Monosodium phosphate, 1.2 M Dipotassium hydrogen phosphate