4JFP

A2 HLA complex with G4A heteroclitic variant of Melanoma peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-14
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	202.590, 49.110, 117.600
Unit cell angles	90.00, 123.02, 90.00

Refinement procedure

Resolution	39.709 - 1.910
R-factor	0.197
Rwork	0.195
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.251
Data reduction software	xia2
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.710	39.709	1.960
High resolution limit [Å]	1.910	8.550	1.910
Rmerge	0.052	0.024	0.748
Total number of observations		3038	18685
Number of reflections	73975
<I/σ(I)>	10.7	22.3	1
Completeness [%]	98.0	94.7	97.5
Redundancy	3.5	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1 M sodium cacodylate, 20% PEG 8000, 0.2 M ammonium sulphate, pH 6.0, vapor diffusion, sitting drop, temperature 291K