4DVO

Room-temperature joint X-ray/neutron structure of D-xylose isomerase in complex with 2Ni2+ and per-deuterated D-sorbitol at pH 5.9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Beamline	D19
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2010-07-15
Detector	He3-filled PSD
Wavelength(s)	2.422
Spacegroup name	I 2 2 2
Unit cell lengths	94.061, 99.428, 102.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.19
Rwork	0.190
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.920
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.720	2.100	1.610
High resolution limit [Å]	2.000	2.000	1.550
Rmerge	0.154	0.408	0.347
Number of reflections	30585
<I/σ(I)>	7.6	1.8	2.6
Completeness [%]	93.0	90	93.5
Redundancy	4	2.4	2.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	batch	5.9	290	apo-Xylose isomerase crystals were grown with AmSO4 as precipitant and 0.1 M MES at pH 5.9; they then were injected with Ni2+ salt up to the concentration of 5mM and D-sorbitol up to the concentration of 300mM, batch, temperature 290K
1	batch	5.9	290	apo-Xylose isomerase crystals were grown with AmSO4 as precipitant and 0.1 M MES at pH 5.9; they then were injected with Ni2+ salt up to the concentration of 5mM and D-sorbitol up to the concentration of 300mM, batch, temperature 290K