2GVE

Time-of-Flight Neutron Diffraction Structure of D-Xylose Isomerase

Experimental procedure

Experimental method	LAUE
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2003-09-15
Detector	Time-of-Flight Multiwire He3 neutron detector
Wavelength(s)	0.7-7.0
Spacegroup name	I 2 2 2
Unit cell lengths	93.880, 99.680, 102.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.200
R-factor	0.271
Rwork	0.268
R-free	0.31900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xib
RMSD bond length	0.032
RMSD bond angle	0.173
Data reduction software	d*TREK (modified for neutron time-of-flight laue)
Data scaling software	d*TREK (MODIFIED FOR NEUTRON TIME-OF-FLIGHT LAUE)
Phasing software	SHELXL-97
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.940
High resolution limit [Å]	1.800	1.800
Number of reflections	34394
Completeness [%]	78.0	39

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	8	293	50mM tris-HCl,38%AMSO4,2mM Mn2+ and 2mM Co2+,XI @ 125mg/ml, pH 8.0, LIQUID DIFFUSION, temperature 293K