3MRQ

Crystal Structure of MHC class I HLA-A2 molecule complexed with Melan-A MART1 decapeptide variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9500
Spacegroup name	P 21 21 21
Unit cell lengths	60.874, 80.044, 110.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.840 - 2.200
R-factor	0.193
Rwork	0.192
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mrp
RMSD bond length	0.010
RMSD bond angle	1.219
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.280
High resolution limit [Å]	2.200	8.520	2.200
Rmerge	0.129	0.046	0.449
Number of reflections	28175	561	2818
<I/σ(I)>	12.17	23.8	4.5
Completeness [%]	100.0	98.2	100
Redundancy	7.12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	17% PEG 6000, 0.1M NaCitrate, 0.1M NaCl, 2.61mg/ml protein conc., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K