7SKQ

BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor GRL-0617

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 2 21 21
Unit cell lengths	67.385, 67.167, 165.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.570 - 3.160
R-factor	0.2317
Rwork	0.230
R-free	0.25910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e9s
RMSD bond length	0.002
RMSD bond angle	0.468
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.200
High resolution limit [Å]	3.150	3.150
Number of reflections	658061	2484
<I/σ(I)>	11.6	1.2
Completeness [%]	100.0	100
Redundancy	4.4
CC(1/2)	0.756	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.2M Ammonium Acetate, 20% PEG 1000