4QDP

Joint X-ray and neutron structure of Streptomyces rubiginosus D-xylose isomerase in complex with two Cd2+ ions and cyclic beta-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	2011-10-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	I 2 2 2
Unit cell lengths	93.930, 99.693, 102.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.231
Rwork	0.231
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.000
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]	39.280	2.110	1.660
High resolution limit [Å]	2.000	2.000	1.600
Rmerge	0.208	0.370	0.379
Number of reflections	28786
<I/σ(I)>	29.3	1.6	5.3
Completeness [%]	87.7	74	100
Redundancy		1.9	6.8

Crystallization Conditions

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