6XQU

Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Boceprevir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2020-06-03
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	46.277, 53.407, 113.204
Unit cell angles	90.00, 100.94, 90.00

Refinement procedure

Resolution	27.790 - 2.200
R-factor	0.1791
Rwork	0.176
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
RMSD bond length	0.008
RMSD bond angle	1.064
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.790	2.270
High resolution limit [Å]	2.200	2.200
Rpim	0.094	0.649
Number of reflections	13886	1171
<I/σ(I)>	9.2	1.5
Completeness [%]	99.9	99.8
Redundancy	4.4	3.9
CC(1/2)	0.993	0.424

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287.15	18-22% PEG3350, 0.1 M Bis-Tris pH 7.0