4BVH

CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND 2'-O-ACETYL-ADP-RIBOSE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-30
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	63.710, 66.530, 201.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.440 - 1.900
R-factor	0.17422
Rwork	0.172
R-free	0.22581
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3glt
RMSD bond length	0.020
RMSD bond angle	2.077
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.400	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.080	0.490
Number of reflections	68289
<I/σ(I)>	16.3	3.5
Completeness [%]	99.8	100
Redundancy	4.7	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		20% PEG 6000, 0.1 M HEPES PH7