9BQO

Structure of the SARS-CoV-2 main protease in complex with inhibitor k88

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	2021-09-27
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	55.559, 84.745, 89.693
Unit cell angles	90.00, 96.82, 90.00

Refinement procedure

Resolution	24.800 - 2.500
R-factor	0.254
Rwork	0.252
R-free	0.29680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.309
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]	24.800	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.088	0.363
Rmeas	0.098	0.429
Rpim	0.042	0.223
Number of reflections	13400	1325
<I/σ(I)>	11.7	3.3
Completeness [%]	93.3
Redundancy	4.4
CC(1/2)	0.994	0.898

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