3L8E

Crystal Structure of apo form of D,D-heptose 1.7-bisphosphate phosphatase from E. Coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-17
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	51.766, 63.967, 103.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.105 - 1.640
R-factor	0.1737
Rwork	0.170
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.065
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.640	3.530	1.640
Rmerge	0.072	0.041	0.491
Number of reflections	76862
<I/σ(I)>	16.4
Completeness [%]	99.4	99.2	98.4
Redundancy	6.4	6.4	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	7.5	298	0.1M Tris, 5mM MgCl2, 25% PEG 3350, pH 7.5, hanging drop, temperature 298K