7Q5E

Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	67.978, 101.017, 103.437
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.040 - 1.670
R-factor	0.1719
Rwork	0.171
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bb2
RMSD bond length	0.010
RMSD bond angle	1.013
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.020	1.700
High resolution limit [Å]	1.670	1.670
Rmerge	0.072
Number of reflections	83303	4238
<I/σ(I)>	16.2
Completeness [%]	100.0
Redundancy	7.4
CC(1/2)	0.999	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.12M 1,6-Hexanediol 0.12M 1-Butanol 0.12M 1,2-Propanediol 0.12M 2-Propanol 0.12M 1,4-Butanediol 0.12M 1,3-Propanediol, 0.1M Tris/bicine pH 8.5, 20% v/v PEG 500 MME 10 % w/v PEG 20000 0.1 M Buffer System 3 8.5 30 % v/v Precipitant Mix 1