7UU8

Crystal structure of the SARS-CoV-2 main protease in its apo-form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-02-08
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	52.151, 83.650, 89.383
Unit cell angles	90.00, 95.95, 90.00

Refinement procedure

Resolution	24.650 - 2.500
R-factor	0.2055
Rwork	0.203
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.015
RMSD bond angle	1.251
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.650	2.600
High resolution limit [Å]	2.500	2.500
Number of reflections	13224	1419
<I/σ(I)>	13.3
Completeness [%]	99.3
Redundancy	9.4
CC(1/2)	0.997	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Bis-tris, pH6.5, 16% w/v PEG10k