9CSY

SARS-CoV-2 papain-like protease (PLpro) bound to PF-07957472

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-31
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.95374
Spacegroup name	P 21 21 21
Unit cell lengths	64.866, 99.662, 188.682
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.150 - 2.595
R-factor	0.236
Rwork	0.235
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.860
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (22-FEB-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.510	2.690
High resolution limit [Å]	2.590	2.590
Rpim	0.055	0.820
Number of reflections	30611	193
<I/σ(I)>	7.75
Completeness [%]	73.8	52.2
Redundancy	13.4	13.7
CC(1/2)	0.993	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Sodium citrate tribasic dihydrate pH 5.0, 30% v/v Jeffamine ED-2001 pH 7.0