9BQP

Structure of the SARS-CoV-2 main protease in complex with inhibitor R79

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-10-01
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	55.476, 83.277, 88.267
Unit cell angles	90.00, 97.33, 90.00

Refinement procedure

Resolution	24.240 - 2.000
R-factor	0.2242
Rwork	0.222
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.172
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.240	2.071
High resolution limit [Å]	2.000	2.000
Rmerge	0.082	0.497
Rmeas	0.089	0.559
Rpim	0.033	0.247
Number of reflections	26225	2660
<I/σ(I)>	12.42	2.68
Completeness [%]	97.2
Redundancy	5.8
CC(1/2)	0.997	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% W/v PEG3350, pH8.0