8W1T

SARS-CoV-2 Main protease bound to a non-covalent non-peptidic HTS hit

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	45.146, 54.223, 59.906
Unit cell angles	79.60, 70.18, 88.46

Refinement procedure

Resolution	42.480 - 1.760
R-factor	0.1652
Rwork	0.163
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.867
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (1.18.2)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.095	0.060	0.568
Rmeas	0.123	0.077	0.746
Rpim	0.078	0.048	0.479
Total number of observations	99966
Number of reflections	48462	2458	2345
<I/σ(I)>	5.4
Completeness [%]	93.7	94.9	91.1
Redundancy	2.1	2	1.9
CC(1/2)	0.988	0.990	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	0.1 M MES pH 6.8, 0.2 M lithium sulfate, 24% PEG3350