1DKO

CRYSTAL STRUCTURE OF TUNGSTATE COMPLEX OF ESCHERICHIA COLI PHYTASE AT PH 6.6 WITH TUNGSTATE BOUND AT THE ACTIVE SITE AND WITH HG2+ CATION ACTING AS AN INTERMOLECULAR BRIDGE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-10-30
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	70.642, 74.952, 89.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.380
R-factor	0.208
Rwork	0.208
R-free	0.23200
RMSD bond length	0.006
RMSD bond angle	23.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.460
High resolution limit [Å]	2.380	2.380
Rmerge	0.047	0.086
Number of reflections	36860
<I/σ(I)>	19.6
Completeness [%]	97.5	97
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.6	298	ETHYLENE GLYCOL, GLYCEROL, 2-MORPHOLINOPROPANESULFONIC ACID, MERCURIC CHLORIDE, SODIUM TUNGSTATE, pH 6.60, VAPOR DIFFUSION, SITTING DROP, temperature 298.00K

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	reservoir	ethylene glycol	28 (%)
4	1	reservoir	glycerol	18 (%)
5	1	reservoir	Mops	33 (mM)