9PKR

SARS-CoV2 main protease bound to compound 26

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-30
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.953724
Spacegroup name	P 1 21 1
Unit cell lengths	49.670, 106.298, 54.470
Unit cell angles	90.00, 103.65, 90.00

Refinement procedure

Resolution	43.950 - 1.540
R-factor	0.1729
Rwork	0.172
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.884
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.270	1.570
High resolution limit [Å]	1.540	1.540
Number of reflections	79878	3749
<I/σ(I)>	8.7
Completeness [%]	99.1
Redundancy	3.5
CC(1/2)	0.999	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	22% w/v PEG 3350, 0.2 M Na2SO4