5NHB

Crystal structure of xylose isomerase from Piromyces E2 in complex with two Fe2+ ions

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	2014-10-07
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	79.539, 79.510, 92.230
Unit cell angles	115.57, 89.96, 116.69

Refinement procedure

Resolution	45.300 - 2.400
R-factor	0.24648
Rwork	0.245
R-free	0.28185
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1200004044
RMSD bond length	0.012
RMSD bond angle	1.422
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.300	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.148	0.490
Rpim	0.127	0.386
Number of reflections	59313	4141
<I/σ(I)>	5.9	2.1
Completeness [%]	85.8	81.1
Redundancy	3.5	3.3
CC(1/2)	0.963	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	13-15 % PEG3350, 0.1 M FeSO4, 0.1 M Hepes pH 7.0