7BRO

Crystal structure of the 2019-nCoV main protease

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	2020-03-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	113.434, 54.259, 44.959
Unit cell angles	90.00, 100.67, 90.00

Refinement procedure

Resolution	25.830 - 2.000
R-factor	0.2279
Rwork	0.226
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f9f
RMSD bond length	0.002
RMSD bond angle	0.604
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	18260	1852
<I/σ(I)>	70.7
Completeness [%]	99.6
Redundancy	5.8
CC(1/2)	0.998	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	291	7% PEG 6000, 100mM MES