7BUY

The crystal structure of COVID-19 main protease in complex with carmofur

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	98.028, 81.652, 51.639
Unit cell angles	90.00, 114.88, 90.00

Refinement procedure

Resolution	27.060 - 1.600
R-factor	0.1802
Rwork	0.179
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.060	27.060	1.640
High resolution limit [Å]	1.600	7.150	1.600
Rmerge	0.034	0.029	0.509
Rmeas	0.041	0.036	0.604
Total number of observations	327551
Number of reflections	95668	971	7053
<I/σ(I)>	17.25	34.23	2.73
Completeness [%]	99.2	88.8	98.9
Redundancy	3.424	3.036	3.401
CC(1/2)	0.998	0.996	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293.15	5% polyethylene glycol (PEG) 6000, 3% DMSO, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml