8PH4

Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	67.690, 100.040, 103.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.280 - 1.690
R-factor	0.224
Rwork	0.223
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.280	1.790
High resolution limit [Å]	1.690	1.690
Rmeas	0.126	2.031
Number of reflections	78838	12568
<I/σ(I)>	10.76	0.93
Completeness [%]	99.5
Redundancy	7.21
CC(1/2)	0.998	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	295.15	23.5 % PEG 1.500, 0.2 M MIB pH 7.4, 5 % DMSO, 0.025 mM EDTA pH 7.0