9ZJ4

Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor IKR-I-45

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-11-01
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	111.258, 54.912, 46.795
Unit cell angles	90.00, 101.89, 90.00

Refinement procedure

Resolution	49.030 - 2.440
R-factor	0.2132
Rwork	0.211
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.531
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5875: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.030	2.540
High resolution limit [Å]	2.440	2.440
Rmerge	0.112	1.326
Rmeas	0.121	1.436
Rpim	0.046	0.547
Total number of observations	70801	7933
Number of reflections	10405	1162
<I/σ(I)>	12.1	1.7
Completeness [%]	99.9
Redundancy	6.8	6.8
CC(1/2)	0.998	0.651

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	20% (w/v) PEG 6000, 100 mM MES pH 6.0, 200 mM sodium chloride