1JWS

Crystal Structure of the Complex of the MHC Class II Molecule HLA-DR1 (HA peptide 306-318) with the Superantigen SEC3 Variant 3B1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2000-03-18
Detector	ADSC QUANTUM 4
Spacegroup name	H 3
Unit cell lengths	170.395, 170.395, 120.812
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.990 - 2.600
R-factor	0.195
Rwork	0.195
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.373 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.071 *	0.495 *
Total number of observations	228880 *
Number of reflections	40189
<I/σ(I)>	21.3	2.6
Completeness [%]	99.8	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	PEG 4000, Sodium Acetate, Ethylene Glycol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	sodium acetate	0.1 (M)	pH4.6
3	1	reservoir	ethylene glycol	10 (%)
4	1	reservoir	PEG4000	2-4 (%)