8V2N

Human SIRT3 co-crystallized with ligands, including p53-AMC peptide and Carba-NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	P 1 21 1
Unit cell lengths	34.339, 53.178, 68.539
Unit cell angles	90.00, 91.75, 90.00

Refinement procedure

Resolution	42.040 - 1.740
R-factor	0.24383
Rwork	0.242
R-free	0.28155
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.806
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.040	1.770
High resolution limit [Å]	1.740	1.740
Number of reflections	25473	1288
<I/σ(I)>	7.4
Completeness [%]	99.1
Redundancy	4.2
CC(1/2)	0.993	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	SIRT3 (118-399) (10.3 mg/ml) was crystallized in complex with FDL (QPKKAC-7-amino-4-methylcoumarin) peptide (3 mM) and honokiol (1 mM) in 25% PEG 3350, 0.2 M Li2SO4 (or 0.2 M NaCl), and 0.1M HEPES, pH 7.5 as reservoir. Following formation of the ternary complex, crystals were soaked with carba-NAD (10 mM).