2FLO

Crystal structure of exopolyphosphatase (PPX) from E. coli O157:H7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2005-09-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9801
Spacegroup name	P 1 21 1
Unit cell lengths	95.547, 132.139, 107.850
Unit cell angles	90.00, 105.10, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.20477
Rwork	0.202
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Map obtained from peak wavelength used for orientation corresponding to the present dataset.
RMSD bond length	0.013
RMSD bond angle	1.278
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.257	2.110
High resolution limit [Å]	2.040	2.040
Number of reflections	119378
<I/σ(I)>	9.2
Completeness [%]	87.5	33.8
Redundancy	3.6	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	5% PEG350, 0.1M Na Citrate (pH 4.6) and 5% MPD., VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	5% PEG350, 0.1M Na Citrate (pH 4.6) and 5% MPD., VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	5% PEG350, 0.1M Na Citrate (pH 4.6) and 5% MPD., VAPOR DIFFUSION, HANGING DROP, temperature 298K