3L3K

Crystal structure of HLA-B*4402 in complex with the R5A/F7A double mutant of a self-peptide derived from DPA*0201

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-11-20
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	50.581, 82.084, 109.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.600
R-factor	0.21734
Rwork	0.211
R-free	0.27528
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m6o
RMSD bond length	0.005
RMSD bond angle	0.861
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.600	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.132	0.245
Number of reflections	15875
<I/σ(I)>	10.6	3
Completeness [%]	93.6	71.3
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1M tri-sodium citrate dihydrate, 12-30% PEG 4000, 0.2M ammonium acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K