8CX9

Structure of the SARS-COV2 PLpro (C111S) in complex with a dimeric Ubv that inhibits activity by an unusual allosteric mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2021-08-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54184
Spacegroup name	P 1 21 1
Unit cell lengths	54.580, 174.860, 121.560
Unit cell angles	90.00, 95.74, 90.00

Refinement procedure

Resolution	47.790 - 3.500
R-factor	0.2286
Rwork	0.225
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7CJM for the COVID19 PLPro SWISS-MODEL model for the Ubv
RMSD bond length	0.005
RMSD bond angle	0.954
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MLPHARE
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.740	3.710
High resolution limit [Å]	3.500	3.500
Rmerge	0.124	0.377
Rmeas	0.174	0.532
Rpim	0.122	0.375
Number of reflections	23394	2882
<I/σ(I)>	6.4	2.5
Completeness [%]	81.9	63
Redundancy	3.3	3.4
CC(1/2)	0.984	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	281	14.86 mg/ml SARS-CoV2C111S/UbV.CV2.1, 20% PEG 3350, 0.2 M sodium bromide, 0.1 M BIS-TRIS propane (pH 6.3), 50 mM lithium chloride. Cryoprotected in the same buffer plus 30% glycerol