4JSR

Crystal Structure of human SIRT3 with ELT inhibitor 11c [N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	P 65
Unit cell lengths	119.320, 119.320, 44.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 1.700
R-factor	0.19959
Rwork	0.198
R-free	0.22836
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.030
RMSD bond angle	2.465
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	1.700
Number of reflections	38011

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291.15	0.1M Tris pH 8.0, 20% PEG 4000 or 20% PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K