13CU

Crystal structure of covalent inhibitor 2-chloro-N-(3-((pyridin-2-ylthio)methyl)phenyl)acetamide bound to Ubiquitin C-terminal Hydrolase-L3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	44.464, 81.066, 100.709
Unit cell angles	90.00, 98.61, 90.00

Refinement procedure

Resolution	43.960 - 1.950
R-factor	0.2081
Rwork	0.206
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.266
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.149	0.070	1.854
Rmeas	0.162	0.076	2.021
Rpim	0.064	0.030	0.792
Total number of observations	308677
Number of reflections	50050	5129	4985
<I/σ(I)>	4.7
Completeness [%]	98.5	98.8	98.4
Redundancy	6.2	6.1	6.2
CC(1/2)	0.993	0.997	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	5% tacsimate 45% PEG8000