3KCO

Room temperature neutron structure of D-Xylose Isomerase in complex with two Ni2+ cations and d12-D-glucose in the linear form (refined jointly with X-ray structure 3KBN)

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	LANSCE BEAMLINE PCS
Synchrotron site	LANSCE
Beamline	PCS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2008-10-10
Detector	TIME-OF-FLIGHT MULTIWIRE HE3
Wavelength(s)	0.7-6.5
Spacegroup name	I 2 2 2
Unit cell lengths	94.007, 99.669, 102.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
Rwork	0.273
R-free	0.29400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cwh
RMSD bond length	0.007
RMSD bond angle	1.011
Data reduction software	d*TREK (MODIFIED FOR NEUTRON)
Data scaling software	LAUENORM (MODIFIED FOR NEUTRON)
Phasing software	nCNS
Refinement software	nCNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	27031
<I/σ(I)>	4	1.5
Completeness [%]	72.0	72.5
Redundancy	3.2	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.7	293	50MM HEPES, 40% v/v (NH4)2SO4 (sat.), protein 40 MG/ML, PH=7.7, BATCH METHOD, APO-XI CRYSTALS WERE SOAKED WITH 5mM NiCl2 SALT, 0.5M PER-DEUTERATED D-GLUCOSE IN D2O, temperature 293K
1		7.7	293	50MM HEPES, 40% v/v (NH4)2SO4 (sat.), protein 40 MG/ML, PH=7.7, BATCH METHOD, APO-XI CRYSTALS WERE SOAKED WITH 5mM NiCl2 SALT, 0.5M PER-DEUTERATED D-GLUCOSE IN D2O, temperature 293K