7URB

Sars-Cov2 Main Protease in complex with CDD-1733

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11
Spacegroup name	C 1 2 1
Unit cell lengths	96.210, 82.230, 54.670
Unit cell angles	90.00, 116.86, 90.00

Refinement procedure

Resolution	31.440 - 2.140
R-factor	0.2028
Rwork	0.200
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.707
Data reduction software	iMOSFLM (7.4.0)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.440	2.216
High resolution limit [Å]	2.140	2.140
Number of reflections	19219	1886
<I/σ(I)>	7.64
Completeness [%]	91.3	90.32
Redundancy	4.9
CC(1/2)	0.991	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M Sodium HEPES pH 7.5, 15% (w/v) PEG 20000