7RZC

Papain-Like Protease of SARS CoV-2 in complex with Jun9-84-3 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	2021-08-01
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	98.515, 113.438, 127.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.310 - 2.040
R-factor	0.1793
Rwork	0.178
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.009
RMSD bond angle	1.570
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.310	49.310	2.090
High resolution limit [Å]	2.040	5.560	2.040
Rmerge	0.109	0.040	1.497
Rmeas	0.119	0.044	1.633
Rpim	0.046	0.017	0.646
Number of reflections	90493	4827	4486
<I/σ(I)>	6.3		1.28
Completeness [%]	100.0	99.9	100
Redundancy	6.5	6.4	6.3
CC(1/2)	0.988	0.998	0.428

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M magnesium acetate, 20% PEG3350