9S25

Crystal structure of human SIRT2 in complex with peptide triazole inhibitor LTDi1

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	83.518, 83.518, 132.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.010 - 2.100
R-factor	0.1954
Rwork	0.194
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.528
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]	132.940	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.274	2.290
Rmeas	0.282	2.350
Rpim	0.064	0.523
Total number of observations	537668	44621
Number of reflections	28243	2260
<I/σ(I)>	12.2	2
Completeness [%]	100.0
Redundancy	19	19.7
CC(1/2)	0.998	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystals of the SIRT2-LDTi1 complex (11.0 mg/mL SIRT2, 5 mM of LTDi1 with 2.5 % (v/v) final DMSO concentration) formed after one day in wells with an equal volume of protein solution and reservoir solution containing 31.5 % (w/v) PEG 3350 in 0.1 M HEPES at pH 7.5.