9DU3

SARS-CoV-2 Mpro in complex with compound 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	113.950, 53.640, 45.440
Unit cell angles	90.00, 102.61, 90.00

Refinement procedure

Resolution	34.330 - 2.070
R-factor	0.2194
Rwork	0.218
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.542
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.330	2.144
High resolution limit [Å]	2.070	2.070
Number of reflections	15953	1488
<I/σ(I)>	6.26
Completeness [%]	95.8
Redundancy	3.1
CC(1/2)	0.980	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	20% PEG 3350, 0.2M Ammonium Tartrate Dibasic