3KPL

Crystal Structure of HLA B*4402 in complex with EEYLQAFTY a self peptide from the ABCD3 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	50.790, 81.700, 109.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.960
R-factor	0.205
Rwork	0.200
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1syv
RMSD bond length	0.008
RMSD bond angle	1.175
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.109		2.000
High resolution limit [Å]	1.950	10.000	1.950
Rmerge	0.051	0.019	0.114
Number of reflections	29968	187	1656
<I/σ(I)>	11.13	22.6	6
Completeness [%]	87.8	59.2	68.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	0.2M ammonium acetate, 20-28% PEG 4000, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 277K