3O3A

Human Class I MHC HLA-A2 in complex with the Peptidomimetic ELA-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-25
Detector	CUSTOM-MADE
Wavelength(s)	0.98494
Spacegroup name	P 1 21 1
Unit cell lengths	58.208, 84.222, 83.946
Unit cell angles	90.00, 89.96, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.1731
Rwork	0.171
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gt9
RMSD bond length	0.016
RMSD bond angle	1.762
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.091	0.036	0.523
Number of reflections	75175
<I/σ(I)>	13.1
Completeness [%]	99.6	99.6	97.1
Redundancy	3.7	3.7	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	PEG3350 24%, MES 0.025M, KCl 0.1M, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K