3D81

Sir2-S-alkylamidate complex crystal structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-12
Detector	ADSC
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	46.500, 60.420, 106.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.890 - 2.500
R-factor	0.23
Rwork	0.224
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h4f
RMSD bond length	0.007
RMSD bond angle	1.304
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000
High resolution limit [Å]	2.500
Rmerge	0.110
Number of reflections	10840
Completeness [%]	98.8
Redundancy	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	PEG3350, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K