7WQ9

Crystal structure of SARS-CoV-2 main protease in complex with Z-IETD-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	2020-07-25
Detector	RAYONIX MX300HE
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	110.387, 55.248, 46.901
Unit cell angles	90.00, 101.52, 90.00

Refinement procedure

Resolution	21.594 - 2.054
Rwork	0.210
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e 6lu7
RMSD bond length	0.009
RMSD bond angle	1.370
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	2.130
High resolution limit [Å]	2.054	2.054
Rmerge	0.059	0.494
Number of reflections	17239	1714
<I/σ(I)>	20.47	2.3
Completeness [%]	99.5	98.7
Redundancy	3.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES monohydrate pH 6.0, 20% w/v Polyethylene glycol monomethyl ether 2,000