8VEC

Deep Mutational Scanning of SARS-CoV-2 PLpro

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	57.958, 85.470, 82.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.500 - 2.000
R-factor	0.1769
Rwork	0.174
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.856
Data reduction software	XDS (Nov 1, 2016 BUILT=20161205)
Data scaling software	Aimless (0.7.8)
Phasing software	PHENIX ((1.20.1_4487: ???))
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.970	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.120	1.346
Rmeas	0.129	1.455
Rpim	0.047	0.543
Number of reflections	28354	1965
<I/σ(I)>	9.6	1.1
Completeness [%]	99.6	95.1
Redundancy	7.4	7
CC(1/2)	0.998	0.467

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277.15	0.1M trisodium citrate pH 5.5, 20% w/v PEG3000