7WQ8

Crystal structure of SARS-CoV-2 main protease in complex with Z-DEVD-FMK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-06-20
Detector	RAYONIX MX300HE
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	112.178, 54.636, 45.279
Unit cell angles	90.00, 101.13, 90.00

Refinement procedure

Resolution	27.532 - 2.200
Rwork	0.178
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e 6lu7
RMSD bond length	0.009
RMSD bond angle	1.429
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.067	0.350
Number of reflections	13674	1363
<I/σ(I)>	19.69	3.73
Completeness [%]	98.8	95.43
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.15 M DL-Malic acid pH 7.0, 20% w/v PEG3350