1KLU

Crystal structure of HLA-DR1/TPI(23-37) complexed with staphylococcal enterotoxin C3 variant 3B2 (SEC3-3B2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2001-08-30
Detector	BRANDEIS - B4
Wavelength(s)	0.9785
Spacegroup name	H 3
Unit cell lengths	171.296, 171.296, 121.024
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.950 - 1.930
R-factor	0.208
Rwork	0.208
R-free	0.22000
RMSD bond length	0.007
RMSD bond angle	1.519 *
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
High resolution limit [Å]	1.930	1.930 *
Rmerge	0.095 *	0.479 *
Total number of observations	311680 *
Number of reflections	99361 *
Completeness [%]	99.8 *	98.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	298	PEG 4000, sodium acetate, ethylene glycol, pH 5.2, VAPOR DIFFUSION, HANGING DROP at 298K, VAPOR DIFFUSION, HANGING DROP

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)	pH5.2
3	1	reservoir	ethylene glycol	10 (%(w/v))
4	1	reservoir	PEG4000	2-4 (%(w/v))