9BBV

SARS-CoV-2 Mpro in complex with compound 6j inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	45.454, 63.933, 105.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.770 - 2.460
R-factor	0.2246
Rwork	0.221
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.532
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.760	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.282	2.387
Rpim	0.082	0.659
Number of reflections	12746	1281
<I/σ(I)>	7.9	1.1
Completeness [%]	99.9	99.8
Redundancy	13
CC(1/2)	0.993	0.397

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	12.5%(w/v) PEG 4K, 20%(v/v) 1,2,6-hexanetriol 0.01 M of each Polyamine 0.1 M BES/TEA