8EDE

Crystal structure of covalent inhibitor 2-chloro-N'-(N-(4-chlorophenyl)-N-methylglycyl)acetohydrazide bound to Ubiquitin C-terminal Hydrolase-L1

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	2022-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 4 21 2
Unit cell lengths	110.003, 110.003, 79.609
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.252 - 1.799
R-factor	0.1946
Rwork	0.193
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2etl
RMSD bond length	0.008
RMSD bond angle	0.834
Data reduction software	DENZO (721.3)
Data scaling software	SCALEPACK (721.3)
Phasing software	MOLREP (1.12_2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.799	3.880	1.800
Rmerge	0.147	0.071	2.229
Rmeas	0.153	0.074	2.322
Rpim	0.043	0.021	0.647
Number of reflections	45890	4890	4521
<I/σ(I)>	5.8
Completeness [%]	100.0	99.9	100
Redundancy	12.7	12.2	12.9
CC(1/2)		0.998	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294.15	0.1M tri-Sodium citrate 2.4M Ammonium sulfate