3KCJ

Room temperature neutron structure of apo-D-Xylose Isomerase (refined jointly with X-ray structure 3KBJ)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Beamline	D19
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2009-04-15
Detector	POSITION-SENSITIVE HE3 NEUTRON DETECTOR
Wavelength(s)	2.422
Spacegroup name	I 2 2 2
Unit cell lengths	94.040, 99.520, 102.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
Rwork	0.173
R-free	0.18100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cwh
RMSD bond length	0.006
RMSD bond angle	0.946
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	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	29152
Completeness [%]	75.0	72.6

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, temperature 293K
1		7.7	293	50MM HEPES, 40% v/v (NH4)2SO4 (sat.), protein 40 MG/ML, PH 7.7, BATCH METHOD, temperature 293K