7LTN

Crystal structure of Mpro in complex with inhibitor CDD-1713

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]	298
Detector technology	CCD
Collection date	2020-10-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11
Spacegroup name	C 1 2 1
Unit cell lengths	114.742, 53.710, 44.490
Unit cell angles	90.00, 101.16, 90.00

Refinement procedure

Resolution	33.870 - 1.790
R-factor	0.2005
Rwork	0.198
R-free	0.24490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k3t
RMSD bond length	0.007
RMSD bond angle	1.094
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19rc7_4070)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.871	1.820
High resolution limit [Å]	1.787	1.790
Rmerge	0.126	0.061
Rpim	0.076
Number of reflections	25156	1331
<I/σ(I)>	6
Completeness [%]	99.4
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20% PEG3350, 0.2 M sodium acetate