8ZBP

The crystal structure of SARS-CoV-2 main protease in complex with chebulagic acid (CHLA)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979176
Spacegroup name	P 21 21 2
Unit cell lengths	43.340, 61.475, 104.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.050 - 1.410
R-factor	0.1851
Rwork	0.184
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.804
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.050	30.790	1.480
High resolution limit [Å]	1.410	6.440	1.440
Rmerge	0.095	0.056	2.087
Rmeas	0.103	0.062	2.329
Number of reflections	97610	1092	6431
<I/σ(I)>	9.63
Completeness [%]	99.1
Redundancy	12.4
CC(1/2)	0.997	0.994	0.318

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	5% polyethylene glycol (PEG) 6000, 3% DMSO, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml