6WQF

Structural Plasticity of the SARS-CoV-2 3CL Mpro Active Site Cavity Revealed by Room Temperature X-ray Crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	293
Detector technology	PIXEL
Collection date	2020-04-06
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	45.065, 54.063, 113.601
Unit cell angles	90.00, 100.51, 90.00

Refinement procedure

Resolution	27.920 - 2.300
R-factor	0.182
Rwork	0.180
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m03
RMSD bond length	0.002
RMSD bond angle	0.444
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.920	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.110	0.621
Rpim	0.065	0.421
Number of reflections	11514	858
<I/σ(I)>	8.1	1.9
Completeness [%]	95.4	72.9
Redundancy	3.8	2.7
CC(1/2)	0.993	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	BIS-TRIS pH=6.5, 20% PEG3350