3KPN

Crystal Structure of HLA B*4403 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	50.692, 81.738, 109.893
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.000
R-factor	0.188
Rwork	0.185
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1syv
RMSD bond length	0.009
RMSD bond angle	1.251
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.071	0.028	0.264
Number of reflections	29639
<I/σ(I)>	9.2
Completeness [%]	92.7	93.5	74.5
Redundancy	2.8	2.9	2.2

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