4QDW

Joint X-ray and neutron structure of Streptomyces rubiginosus D-xylose isomerase in complex with two Ni2+ ions and linear L-arabinose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	2012-03-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	I 2 2 2
Unit cell lengths	94.190, 99.670, 102.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.166
Rwork	0.166
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.900
Data reduction software	HKL-3000 (for X-ray)
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.230	1.900	1.650
High resolution limit [Å]	1.600	1.800	1.600
Rmerge	0.076	0.490	0.383
Number of reflections	64130
<I/σ(I)>	8.7	1.5	2.4
Completeness [%]	99.5	81.6	96.3
Redundancy	3.5	1.9	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	batch	7.7	291	30% ammonium sulfate, 0.1 M HEPES pH 7.7, batch, temperature 291K
1	batch	7.7	291	30% ammonium sulfate, 0.1 M HEPES pH 7.7, batch, temperature 291K