1I3R

CRYSTAL STRUCTURE OF A MUTANT IEK CLASS II MHC MOLECULE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Spacegroup name	P 1 21 1
Unit cell lengths	117.059, 58.020, 143.222
Unit cell angles	90.00, 93.24, 90.00

Refinement procedure

Resolution	25.000 - 2.400
R-factor	0.229 *
Rwork	0.229
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.270
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.061	0.445
Number of reflections	74154	6856 *
<I/σ(I)>	17.6
Completeness [%]	96.9	90.8
Redundancy	3.9	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	12.8% PEG4000, 80mM MgCl2, 80mM HEPES pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.1 (mg/ml)
2	1	drop	PEG4000	12.8 (%)
3	1	drop		80 (mM)
4	1	drop	HEPES	80 (mM)