6WZU

The crystal structure of Papain-Like Protease of SARS CoV-2 , P3221 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-12
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	81.986, 81.986, 134.345
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.840 - 1.790
R-factor	0.1607
Rwork	0.160
R-free	0.17410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.010
RMSD bond angle	1.492
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.840	48.840	1.830
High resolution limit [Å]	1.790	4.880	1.790
Rmerge	0.137	0.086	1.781
Rmeas	0.142	0.090	1.858
Rpim	0.037	0.024	0.523
Number of reflections	49598	2691	2456
<I/σ(I)>	6.6		1.72
Completeness [%]	100.0	99.9	100
Redundancy	14.2	13.9	12.4
CC(1/2)		0.997	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	0.1 M acetate buffer, 0.8 NaH2PO4/1.2 M K2HPO4, seeds from PLprotease C111S mutant crystals