9S26

Crystal structure of human SIRT2 in complex with the covalent adduct of peptide triazole inhibitor LTDi1 and ADP-ribose

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	P 43 21 2
Unit cell lengths	89.683, 89.683, 133.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.310 - 2.300
R-factor	0.2181
Rwork	0.216
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.754
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.510	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.551	3.799
Rmeas	0.562	3.870
Rpim	0.108	0.733
Total number of observations	662338	64773
Number of reflections	25013	2386
<I/σ(I)>	10.1	1.4
Completeness [%]	100.0
Redundancy	26.5	27.1
CC(1/2)	0.995	0.220

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystals of the SIRT2-[LTDi1-ADPR] complex (11.0 mg/mL SIRT2, 20 mM NAD+, 5 mM of LTDi1 with 2.5 % (v/v) final DMSO concentration) formed after one day in wells with protein solution and reservoir solution containing 29 % (w/v) PEG 3350 and 0.1 M HEPES at pH 7.5.