9PUY

SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 27

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-12
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.998
Spacegroup name	P 21 21 21
Unit cell lengths	98.269, 118.978, 124.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.740 - 1.750
R-factor	0.1723
Rwork	0.171
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.853
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.129	1.286
Rmeas	0.135	1.345
Rpim	0.038	0.390
Number of reflections	147824	14404
<I/σ(I)>	20.6	2.58
Completeness [%]	99.4
Redundancy	6.3	6
CC(1/2)	0.998	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 mM sodium citrate and 15-25 % PEG-3350 27.7 mg/ml protein 1:1 drop ratio