4NO2

Crystal structure of RQA_V phosphopeptide bound to HLA-A2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-15
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5417
Spacegroup name	C 1 2 1
Unit cell lengths	119.200, 54.700, 75.200
Unit cell angles	90.00, 104.80, 90.00

Refinement procedure

Resolution	19.865 - 2.000
R-factor	0.2098
Rwork	0.208
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bh9
RMSD bond length	0.010
RMSD bond angle	1.171
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.865	19.865	2.100
High resolution limit [Å]	2.000	10.000	2.000
Rmerge	0.053	0.020	0.465
Number of reflections	31595	243	4172
<I/σ(I)>	32.54	114.75	4.35
Completeness [%]	98.9	85.3	96.1
Redundancy	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	20% PEG8000, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K