9FDT

Crystal structure of human Sirt2 in complex with a pyrazole-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	35.817, 73.180, 54.959
Unit cell angles	90.00, 95.67, 90.00

Refinement procedure

Resolution	54.690 - 1.600
R-factor	0.1906
Rwork	0.190
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.871
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]	73.180	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.085	1.379
Rmeas	0.092	1.488
Rpim	0.035	0.553
Total number of observations	236334	13461
Number of reflections	34589	1882
<I/σ(I)>	10.1	1.4
Completeness [%]	92.8
Redundancy	6.8	7.2
CC(1/2)	0.997	0.669

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 7.75; Inhibitor has been soaked in same condition with addition of 10 % (v/v) DMSO for 24h.