9DDG

SARS-CoV-2 main protease with inhibitor

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	2020-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00003
Spacegroup name	C 1 2 1
Unit cell lengths	97.936, 81.787, 51.739
Unit cell angles	90.00, 114.60, 90.00

Refinement procedure

Resolution	44.520 - 1.400
Rwork	0.207
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PRIME-X

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.040	1.410
High resolution limit [Å]	1.390	1.390
Rmerge	0.048	1.518
Rmeas	0.056	1.782
Rpim	0.029	0.920
Number of reflections	74117	3649
<I/σ(I)>	10.3	0.8
Completeness [%]	99.6	99.8
Redundancy	3.7	3.5
CC(1/2)	0.999	0.483

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M bis-tris pH 6.5, 32% (w/v) polyethylene glycol 2000 monomethyl ether