9S22

Crystal structure of human SIRT2 in complex with the covalent adduct of SirReal-triazole inhibitor LG023 and ADP-ribose

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	C 1 2 1
Unit cell lengths	102.614, 47.457, 74.795
Unit cell angles	90.00, 108.00, 90.00

Refinement procedure

Resolution	71.140 - 1.950
R-factor	0.1797
Rwork	0.178
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.047
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]	71.140	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.083	1.161
Rmeas	0.100	1.377
Rpim	0.054	0.733
Total number of observations	77177	5949
Number of reflections	23415	1740
<I/σ(I)>	8.5	1.1
Completeness [%]	93.0
Redundancy	3.3	3.4
CC(1/2)	0.997	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystals of the SIRT2-[LG023-ADPR] complex (11.4 mg/mL SIRT2, 10 mM NAD+, 3.33 mM of compound LG023 with 3.33 % (v/v) final DMSO concentration) formed after three days, with a reservoir solution containing 25 % (w/v) PEG 3350 and 0.2 M MgCl2 x 6H2O in 0.1 M Tris at pH 8.5.