3ESQ

Crystal Structure of Calcium-bound D,D-heptose 1.7-bisphosphate phosphatase from E. Coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-09-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	63.904, 50.585, 52.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.620 - 1.700
R-factor	0.2032
Rwork	0.200
R-free	0.25844
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gmw
RMSD bond length	0.016
RMSD bond angle	1.504
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	PHENIX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.620	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.047	0.313
Number of reflections	18244
<I/σ(I)>	13.9	3.2
Completeness [%]	94.2	80
Redundancy	3.64	2.36

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	25% PEG 3350, 0.1M Tris, 0.005M DTT, 0.025M sodium chloride, 0.005M calcium chloride, 11% glycerol , pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K