4WJ5

Structure of HLA-A2 in complex with an altered peptide ligands based on Mart-1 variant epitope

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9789
Spacegroup name	P 1 21 1
Unit cell lengths	63.180, 87.140, 79.194
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	19.940 - 1.650
R-factor	0.1564
Rwork	0.155
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x70
RMSD bond length	0.012
RMSD bond angle	1.687
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.194	19.936	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge		0.023	0.483
Rmeas	0.049
Rpim	0.026	0.014	0.301
Total number of observations	346375	11775	52522
Number of reflections	102600
<I/σ(I)>	17	48	2.7
Completeness [%]	99.6	97.7	99.8
Redundancy	3.4	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	Good diffracting crystals were obtained by streak seeding