13CL

Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease in Complex with noncovalent inhibitor KB-0-1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-04-13
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	52.372, 81.863, 91.715
Unit cell angles	90.00, 95.47, 90.00

Refinement procedure

Resolution	26.140 - 2.000
R-factor	0.1642
Rwork	0.162
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.870
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.950	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.093	0.644
Rpim	0.049	0.343
Number of reflections	26097	2610
<I/σ(I)>	11	1.35
Completeness [%]	99.9	99.6
Redundancy	4.6	4.6
CC(1/2)	0.988	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		287	18-21% PEG3350, and either 0.1 M Bis-Tris pH 6.5,7.0, or 0.1 M HEPES pH 7.0, 7.5