1JWU

Crystal Structure of the Complex of the MHC Class II Molecule HLA-DR1 (HA peptide 306-318) with the superantigen SEC3 Variant 3B2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	1999-11-08
Detector	ADSC QUANTUM 4
Spacegroup name	H 3
Unit cell lengths	171.753, 171.753, 120.489
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.990 - 2.300
R-factor	0.2
Rwork	0.200
R-free	0.23700
RMSD bond length	0.007 *
RMSD bond angle	1.326 *
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]	100.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.067 *	0.421 *
Total number of observations	172353 *
Number of reflections	58678
<I/σ(I)>	14.8	2.8
Completeness [%]	99.6	99.7

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 (%)