3ND6

Crystal structure of phosphopantetheine adenylyltransferase (PPAT) in complex with ATP from Enterococcus faecalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-22
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	112.793, 123.906, 124.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.300
Rwork	0.206
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vlh
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.065	0.232
Total number of observations	534418
Number of reflections	76960
<I/σ(I)>	17.7	10.9
Completeness [%]	98.9	97.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	297	3.5M sodium formate, 100mM Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K