9LLL

compound 25 and SARS-CoV-2 Mpro

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-14
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54184
Spacegroup name	I 1 2 1
Unit cell lengths	51.666, 84.066, 88.499
Unit cell angles	90.00, 96.01, 90.00

Refinement procedure

Resolution	18.960 - 2.400
R-factor	0.2371
Rwork	0.235
R-free	0.28190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.591
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.960	3.310
High resolution limit [Å]	2.380	2.400
Number of reflections	49950	725
<I/σ(I)>	2.22
Completeness [%]	99.9
Redundancy	1
CC(1/2)		1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	289.15	PEG 6000, MES