7Q5F

Crystal structure of F2F-2020216-01X 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	2021-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	67.866, 100.441, 103.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.430 - 1.720
R-factor	0.1736
Rwork	0.172
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bb2
RMSD bond length	0.013
RMSD bond angle	1.267
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]	103.630	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.104
Number of reflections	75937	3969
<I/σ(I)>	14
Completeness [%]	100.0
Redundancy	9.5
CC(1/2)	0.999	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.09M Sodium nitrate 0.09 Sodium phosphate dibasic 0.09M Ammonium sulfate, 0.1M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME 10 % w/v PEG 20000