9FDX

Crystal structure of human Sirt2 in complex with the peptide-based inhibitor KT9

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	2023-10-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.87313
Spacegroup name	P 1 21 1
Unit cell lengths	36.121, 73.248, 55.178
Unit cell angles	90.00, 95.17, 90.00

Refinement procedure

Resolution	54.950 - 1.550
R-factor	0.1791
Rwork	0.178
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.848
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]	73.250	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.060	0.702
Rmeas	0.065	0.761
Rpim	0.025	0.290
Total number of observations	287302	14098
Number of reflections	41529	2084
<I/σ(I)>	15.3	2.7
Completeness [%]	99.9
Redundancy	6.9	6.8
CC(1/2)	0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	29 % (w/v) PEG 3,350, 0.1 M HEPES pH 7.25; Inhibitor has been soaked in same condition with addition of 10 % (v/v) DMSO for 24h.