1C57

DIRECT DETERMINATION OF THE POSITIONS OF DEUTERIUM ATOMS OF BOUND WATER IN CONCANAVALIN A BY NEUTRON LAUE CRYSTALLOGRAPHY

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI
Synchrotron site	ILL
Beamline	LADI
Temperature [K]	293
Detector technology	CYLINDRICAL DETECTOR EIGHT IMAGE PLATE EACH 200X200 MM
Collection date	1997-10-21
Detector	FUJI
Wavelength(s)	2.39-3.52
Spacegroup name	I 2 2 2
Unit cell lengths	89.110, 87.580, 63.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.792 - 2.400
R-factor	0.27
Rwork	0.270
R-free	0.30100
RMSD bond length	0.018
RMSD bond angle	18.200 *
Data reduction software	INTLAUE
Data scaling software	CCP4 ((SCALA))
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.790	2.480
High resolution limit [Å]	2.400	2.400
Rmerge	0.222	0.436
Number of reflections	8605	773 *
<I/σ(I)>	2.8	1.4
Completeness [%]	89.0	82.2
Redundancy	4.4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	6.5		Greer, J., (1970) J. Mol. Biol., 48, 365. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1		0.1 (M)
2	1	1	Tris-acetate	0.05 (M)	pH6.5