4DUO

Room-temperature X-ray structure of D-Xylose Isomerase in complex with 2Mg2+ ions and xylitol at pH 7.7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2009-02-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	I 2 2 2
Unit cell lengths	93.790, 99.620, 102.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.144
Rwork	0.141
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.023
Data reduction software	d*TREK
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.110
High resolution limit [Å]	2.000	2.000
Number of reflections	29332
Completeness [%]	94.0	95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	batch	7.7	290	apo-XI crystals were grown with AmSO4 by batch; to obtain the complex Mg2+ was injected into drops containing crystals up to concentration 5 mM; subsequently, xylitol was injected up to concentration of 100 mM, pH 7.7, temperature 290K