9C80

Co-structure of SARS-CoV-2 (COVID-19 with covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	44.780, 53.866, 114.040
Unit cell angles	90.00, 101.30, 90.00

Refinement procedure

Resolution	55.910 - 1.770
R-factor	0.2212
Rwork	0.219
R-free	0.26490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (23-JAN-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.910	1.860
High resolution limit [Å]	1.770	1.770
Rmerge	0.056	1.210
Rmeas	0.067	1.517
Rpim	0.037	0.898
Total number of observations	135320	14043
Number of reflections	43484	5838
<I/σ(I)>	9	0.7
Completeness [%]	82.5
Redundancy	3.1	2.4
CC(1/2)	0.999	0.416

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	25% Peg 1500, 0.1M MIB pH 7.0