9S21

Crystal structure of human SIRT2 in complex with SirReal-triazole inhibitor LG023

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	P 1 21 1
Unit cell lengths	35.949, 73.910, 55.495
Unit cell angles	90.00, 95.06, 90.00

Refinement procedure

Resolution	44.270 - 1.550
R-factor	0.1735
Rwork	0.172
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.837
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]	55.280	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.069	0.957
Rmeas	0.075	1.048
Rpim	0.029	0.421
Total number of observations	249168	12629
Number of reflections	38648	2069
<I/σ(I)>	14.5	2.1
Completeness [%]	92.1
Redundancy	6.4	6.1
CC(1/2)	0.999	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystals of the SIRT2-LG023 complex (11.4 mg/mL SIRT2, 3.33 mM of LG023 with 3.33 % (v/v) final DMSO concentration) formed after one day via microseed matrix screening using crystals from the SIRT2-Mz242 complex (PDB 8OWZ) in wells with equal volume of protein solution and reservoir solution containing 32% (w/v) PEG MME 2000 in 0.1 M Bis-Tris at pH 6.5.