1S9Y

Crystal Structure Analysis of NY-ESO-1 epitope analogue, SLLMWITQS, in complex with HLA-A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	117.920, 117.920, 117.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
Rwork	0.236
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.260
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.053	0.288
Number of reflections	22859
<I/σ(I)>	10.5	2.8
Completeness [%]	92.9	74
Redundancy	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.0M ammonium sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K