13CW

Crystal structure of covalent inhibitor 3-(2-chloroacetamido)-N-(m-tolyl)benzamide 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 BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	47.814, 85.406, 124.129
Unit cell angles	90.00, 97.65, 90.00

Refinement procedure

Resolution	47.390 - 2.480
R-factor	0.2157
Rwork	0.212
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.029
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	2.590
High resolution limit [Å]	2.480	5.380	2.500
Rmerge	0.152	0.064	1.512
Rmeas	0.165	0.069	1.648
Rpim	0.064	0.026	0.645
Number of reflections	67155	3545	3406
<I/σ(I)>	8
Completeness [%]	97.8	98.6	97.8
Redundancy	6.6	6.9	6.3
CC(1/2)	0.993	0.998	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Bis-Tris Propane Ammonium Sulfate