7US4

Sars-Cov2 Main Protease in complex with CDD-1819

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	96.710, 81.940, 54.550
Unit cell angles	90.00, 117.38, 90.00

Refinement procedure

Resolution	20.170 - 2.070
R-factor	0.1834
Rwork	0.181
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k3t
RMSD bond length	0.002
RMSD bond angle	0.562
Data reduction software	MOSFLM (7.4.0)
Data scaling software	SCALA (3.2.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.170	2.140
High resolution limit [Å]	2.070	2.070
Number of reflections	23079	2288
<I/σ(I)>	14.43	4.88
Completeness [%]	99.8	100
Redundancy	4.7	4.8
CC(1/2)	0.998	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M MES pH 6.5, 15% (w/v) PEG 20000