9BC1

SARS-CoV-2 Mpro in complex with peptide mimetic inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-E
Synchrotron site	APS
Beamline	21-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	55.210, 98.637, 59.136
Unit cell angles	90.00, 107.82, 90.00

Refinement procedure

Resolution	56.300 - 1.720
R-factor	0.1836
Rwork	0.183
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.640	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.044	0.714
Rpim	0.021	0.350
Number of reflections	63943	3287
<I/σ(I)>	25.8	2.7
Completeness [%]	99.7
Redundancy	10.2
CC(1/2)	1.000	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291.15	15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256, 0.5 mM of each Divalent cation II, 0.1 M MOPSO/bis-tris