9FX6

Crystal structure of Cryo2RT SARS-CoV-2 main protease at 100K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	68.118, 99.267, 103.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.760 - 2.227
R-factor	0.2193
Rwork	0.217
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (21-NOV-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.710	2.360
High resolution limit [Å]	2.227	2.230
Rmeas	0.170	1.430
Number of reflections	34960	5537
<I/σ(I)>	8.35	1.45
Completeness [%]	99.6	99.1
Redundancy	6.58	6.54
CC(1/2)	0.990	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K