9Z6C

Crystal structure of SARS-CoV-2 PLpro in complex with compound 14

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-20
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	137.257, 161.630, 56.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.640 - 2.060
R-factor	0.2323
Rwork	0.232
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.526
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.620	2.170
High resolution limit [Å]	2.060	2.060
Rmerge	0.228	3.643
Rmeas	0.247	3.936
Rpim	0.094	1.480
Total number of observations	537769	79665
Number of reflections	78377	11299
<I/σ(I)>	6	0.6
Completeness [%]	100.0
Redundancy	6.9	7.1
CC(1/2)	0.994	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290.15	3.5 M Sodium formate