9S20

Crystal structure of human SIRT2 in complex with SirReal-triazole inhibitor SH10

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	2023-03-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	P 1 21 1
Unit cell lengths	34.920, 77.165, 55.817
Unit cell angles	90.00, 93.78, 90.00

Refinement procedure

Resolution	55.700 - 1.500
R-factor	0.1608
Rwork	0.160
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.877
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]	77.170	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.065	0.969
Rmeas	0.071	1.049
Rpim	0.027	0.397
Total number of observations	321986	16294
Number of reflections	47249	2369
<I/σ(I)>	13.8	1.9
Completeness [%]	99.9
Redundancy	6.8	6.9
CC(1/2)	0.999	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystals of the SIRT2-SH10 complex (18.0 mg/mL SIRT2, 10 mM NAD+, 1.67 mM of SH10 with 1.67 % (v/v) final DMSO concentration) formed after two days in wells of protein solution and reservoir solution containing 19 % (w/v) PEG 3350 in 0.1 M Bis-Tris at pH 6.5.