8GQT

Structure of Mpro complexed with Quercetin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-08-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	97.304, 81.715, 51.594
Unit cell angles	90.00, 114.69, 90.00

Refinement procedure

Resolution	29.327 - 2.090
R-factor	0.2078
Rwork	0.205
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z2e
RMSD bond length	0.007
RMSD bond angle	0.944
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.090	2.090
Rmerge	0.155	0.418
Number of reflections	42325	6770
<I/σ(I)>	5.28
Completeness [%]	98.6
Redundancy	3.3
CC(1/2)	0.974	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG