6EO0

Zebrafish Sirt5 in complex with stalled peptidylimidate and bicyclic intermediate of inhibitory compound 29

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-17
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.918400
Spacegroup name	P 1 21 1
Unit cell lengths	64.930, 113.590, 72.310
Unit cell angles	90.00, 103.24, 90.00

Refinement procedure

Resolution	48.410 - 2.400
R-factor	0.25531
Rwork	0.253
R-free	0.30492
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4utv
RMSD bond length	0.013
RMSD bond angle	1.967
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.500
High resolution limit [Å]	2.400	2.400
Rmeas	0.252	1.702
Number of reflections	38453	4467
<I/σ(I)>	6.1	0.9
Completeness [%]	96.2	97.3
Redundancy	3.8	3.8
CC(1/2)	0.989	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20% PEG8000, 0.2 M MgCl2, 0.1 M Tris/HCl pH 8.5, 0.1 M glycine