3QFD

Human Class I MHC HLA-A2 in complex with Mart-1(27-35) nonameric peptide

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	2006-08-15
Detector	CUSTOM-MADE
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	58.254, 84.118, 83.964
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	20.000 - 1.680
R-factor	0.1718
Rwork	0.170
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.641
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	1.740
High resolution limit [Å]	1.680	3.610	1.680
Rmerge	0.077	0.043	0.467
Number of reflections	90795
<I/σ(I)>	16.2
Completeness [%]	98.6	99.4	96.9
Redundancy	3.7	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	PEG3350 24%, MES 0.025M, NaCl 0.1M, pH 6.5, vapor diffusion, sitting drop, temperature 277K