9DIW

Crystal structure of the SARS-CoV-2 main protease in complex with covalent tripeptidyl inhibitor NIP-22c

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.12705
Spacegroup name	C 1 2 1
Unit cell lengths	111.880, 53.960, 47.510
Unit cell angles	90.00, 102.22, 90.00

Refinement procedure

Resolution	32.040 - 2.430
R-factor	0.2058
Rwork	0.202
R-free	0.27750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.277
Data reduction software	xia2
Data scaling software	pointless (1.12.13)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.040	32.040	2.470
High resolution limit [Å]	2.430	6.580	2.430
Rmerge	0.064
Number of reflections	10360	551	515
<I/σ(I)>	11.57
Completeness [%]	98.0
Redundancy	3.8
CC(1/2)	0.998	0.998	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	19% PEG 4000, 0.1 M MES pH 6.5, 0.3 M dimethylethylammoniumpropane sulfonate (NDSB-195)