1EN2

UDA TETRASACCHARIDE COMPLEX. CRYSTAL STRUCTURE OF URTICA DIOICA AGGLUTININ, A SUPERANTIGEN PRESENTED BY MHC MOLECULES OF CLASS I AND CLASS II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LURE BEAMLINE D41A
Synchrotron site	LURE
Beamline	D41A
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-07-06
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	31.820, 39.600, 63.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.400
R-factor	0.198
Rwork	0.189
R-free	0.20000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eis
RMSD bond length	0.014
RMSD bond angle	0.015
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.049	0.328
Number of reflections	15499 *
<I/σ(I)>	25.5
Completeness [%]	96.5	94.2
Redundancy	9.4	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	290	PEG 6000, sodium acetate, sodium chloride, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
1	VAPOR DIFFUSION, SITTING DROP	6	290	PEG 6000, sodium acetate, sodium chloride, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	tetrasaccharide	3 (mM)
3	1	reservoir	sodium acetate	50 (mM)
4	1	reservoir	sodium chloride	0.1 (M)
5	1	reservoir	PEG6000	6 (%)