9FDU

Crystal structure of human Sirt2 in complex with a pyridine-3-carbothioamide-based fragment inhibitor

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	2023-11-07
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.87313
Spacegroup name	P 1 21 1
Unit cell lengths	36.028, 72.913, 54.686
Unit cell angles	90.00, 96.11, 90.00

Refinement procedure

Resolution	54.380 - 1.550
R-factor	0.19
Rwork	0.189
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.854
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]	72.910	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.083	1.344
Rmeas	0.090	1.460
Rpim	0.034	0.566
Total number of observations	275160	12884
Number of reflections	40442	1968
<I/σ(I)>	10.6	1.5
Completeness [%]	99.2
Redundancy	6.8	6.5
CC(1/2)	0.998	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	33 % (w/v) PEG 3,350, 0.1 M HEPES pH 8.0; Inhibitor has been soaked in same condition with addition of 10 % (v/v) DMSO for 24h.