7UR9

SARS-Cov2 Main protease in complex with inhibitor CDD-1845

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	2020-12-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11
Spacegroup name	P 21 21 21
Unit cell lengths	67.720, 100.460, 104.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.830 - 2.160
R-factor	0.1626
Rwork	0.161
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k3t
RMSD bond length	0.007
RMSD bond angle	0.853
Data reduction software	MOSFLM (1.17.1_3660)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.830	2.237
High resolution limit [Å]	2.160	2.160
Rmerge	0.119	0.069
Number of reflections	38932	19638
<I/σ(I)>	8.2	4.3
Completeness [%]	100.0
Redundancy	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.2 M Sodium chloride, 20%(w/v) PEG 3350