7EIN

SARS-CoV-2 main proteinase complex with microbial metabolite leupeptin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	46.041, 53.125, 113.635
Unit cell angles	90.00, 101.05, 90.00

Refinement procedure

Resolution	47.960 - 1.700
R-factor	0.2366
Rwork	0.235
R-free	0.26020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c6s
RMSD bond length	0.009
RMSD bond angle	0.796
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.063	0.063
Number of reflections	59085	59085
<I/σ(I)>	29.9
Completeness [%]	100.0
Redundancy	6.8
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG 1500, 0.1 M BIS-TRIS, pH 6.5