9U96

SARS-CoV2 Main protease(Mpro) complexed with TAB1 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	123.855, 81.078, 63.651
Unit cell angles	90.00, 90.50, 90.00

Refinement procedure

Resolution	29.990 - 3.430
R-factor	0.2186
Rwork	0.217
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.574
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.830	3.710
High resolution limit [Å]	3.430	3.430
Number of reflections	8517	1721
<I/σ(I)>	1.85
Completeness [%]	99.4
Redundancy	2.5
CC(1/2)	0.984	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG3350, Magnesium formate dihydrate