1S9X

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	100
Detector technology	CCD
Collection date	2003-07-04
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 3
Unit cell lengths	117.950, 117.950, 117.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
Rwork	0.230
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.380
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	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.072	0.417
Number of reflections	18211
<I/σ(I)>	13.1	2.5
Completeness [%]	95.0	95.5
Redundancy	2.1

Crystallization Conditions

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