1DKM

CRYSTAL STRUCTURE OF ESCHERICHIA COLI PHYTASE AT PH 6.6 WITH HG2+ CATION ACTING 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	1999-01-23
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	71.026, 74.543, 89.359
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.250
R-factor	0.225
Rwork	0.225
R-free	0.26600
RMSD bond length	0.006
RMSD bond angle	22.700 *
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	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.030	0.085
Number of reflections	42339 *
<I/σ(I)>	17.75
Completeness [%]	96.8	98.6
Redundancy	1.95	1.8

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