9BQG

Structure of the SARS-CoV-2 main protease in complex with inhibitor k68

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	2021-05-31
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.415, 80.863, 89.869
Unit cell angles	90.00, 96.94, 90.00

Refinement procedure

Resolution	42.160 - 1.650
R-factor	0.2383
Rwork	0.237
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.109
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]	42.160	1.709
High resolution limit [Å]	1.650	1.650
Rmerge	0.054	0.415
Rmeas	0.076	0.587
Rpim	0.054	0.415
Number of reflections	43276	4171
<I/σ(I)>	10.29	2.03
Completeness [%]	98.4	95.02
Redundancy	1.9
CC(1/2)	0.998	0.860

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