3KCL

Room temperature neutron structure of D-Xylose Isomerase in complex with two Cd2+ cations and d12-D-alpha-glucose in the ring form (refined jointly with X-ray structure 3KBM)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Beamline	D19
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2009-04-05
Detector	POSITION-SENSITIVE HE3 NEUTRON DETECTOR
Wavelength(s)	2.422
Spacegroup name	I 2 2 2
Unit cell lengths	94.196, 99.430, 102.986
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
Rwork	0.188
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cwh
RMSD bond length	0.012
RMSD bond angle	1.454
Data reduction software	RETREAT
Data scaling software	RETREAT
Phasing software	nCNS
Refinement software	nCNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	20875
<I/σ(I)>		1.3
Completeness [%]	72.0	76.3
Redundancy		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 WITH 5mM CDCL2 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 WITH 5mM CDCL2 SALT, 0.5M PER-DEUTERATED D-GLUCOSE IN D2O, temperature 293K