1DKP

CRYSTAL STRUCTURE OF PHYTATE COMPLEX OF ESCHERICHIA COLI PHYTASE AT PH 6.6. PHYTATE IS BOUND WITH ITS 3-PHOSPHATE IN THE ACTIVE SITE. HG2+ CATION ACTS AS AN INTERMOLECULAR BRIDGE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-06-20
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	70.573, 75.127, 90.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.500 *
R-factor	0.189
Rwork	0.189
R-free	0.22700
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.360
High resolution limit [Å]	2.500 *	2.280
Rmerge	0.039 *	0.088
Number of reflections	30534 *
<I/σ(I)>	22.38
Completeness [%]	93.7 *	89.6
Redundancy	2.3	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.6	298	ETHYLENE GLYCOL, GLYCEROL, 2-MORPHOLINOPROPANESULFONIC ACID, MERCURIC CHLORIDE, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	72 (mg/ml)
2	1	drop		2.5 (mM)
3	1	drop		1.5 (mM)
4	1	reservoir	ethylene glycol	28 (%)
5	1	reservoir	glycerol	18 (%)
6	1	reservoir	Mops	33 (mM)