8OKL

Crystal structure of F2F-2020185-01X 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	2021-03-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	P 21 21 21
Unit cell lengths	67.976, 99.433, 104.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.300 - 1.500
R-factor	0.1659
Rwork	0.165
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bb2
RMSD bond length	0.009
RMSD bond angle	1.048
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]	56.900	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.090
Number of reflections	112319	5520
<I/σ(I)>	15
Completeness [%]	99.9
Redundancy	9.8
CC(1/2)	0.999	0.611

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Sodium formate 0.1M Ammonium acetate 0.1M Sodium citrate tribasic dihydrate 0.1M Potassium sodium tartrate tetrahydrate 0.1M Sodium oxamate, 0.1 M Hepes/Mops pH 7.5, 12.5% v/v MPD; 12.5% PEG 1000, 12.5% w/v PEG 3350