5NH8

Crystal structure of xylose isomerase from Piromyces E2 in complex with two Ca2+ ions and xylose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2015-02-25
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	78.764, 79.337, 91.926
Unit cell angles	115.41, 89.91, 117.16

Refinement procedure

Resolution	46.700 - 1.860
R-factor	0.17712
Rwork	0.176
R-free	0.20136
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1200004044
RMSD bond length	0.009
RMSD bond angle	1.238
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.700	1.890
High resolution limit [Å]	1.860	1.860
Rmerge	0.090	0.488
Rpim	0.071	0.384
Number of reflections	136386	5443
<I/σ(I)>	10.6	2.1
Completeness [%]	92.6	75.7
Redundancy	4	3.2
CC(1/2)	0.995	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	13-15 % PEG3350, 10 mM CaCl2, 0.1 M Hepes pH 7.0