7SDR

Papain-Like Protease of SARS CoV-2 in Complex with Jun9-72-2 Inhibitor

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	2021-09-18
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	99.074, 112.605, 127.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.490 - 2.720
R-factor	0.175
Rwork	0.173
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.009
RMSD bond angle	1.535
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.490	48.490	2.770
High resolution limit [Å]	2.720	7.380	2.720
Rmerge	0.140	0.043	1.092
Rmeas	0.156	0.048	1.235
Rpim	0.067	0.021	0.567
Number of reflections	38818	2113	1911
<I/σ(I)>	5.8		1.34
Completeness [%]	99.8	99.5	99.8
Redundancy	5.2	4.9	4.6
CC(1/2)		0.998	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M sodium citrate, 20% PEG 3350