4NNX

Crystal structure of PKD2 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	2009-03-13
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5417
Spacegroup name	P 21 21 21
Unit cell lengths	61.100, 79.800, 111.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.730 - 2.104
R-factor	0.1998
Rwork	0.198
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bh9
RMSD bond length	0.016
RMSD bond angle	1.464
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.734	19.734	2.200
High resolution limit [Å]	2.104	10.000	2.104
Rmerge	0.107	0.038	0.406
Number of reflections	31648	285	3919
<I/σ(I)>	15.29	43.05	4.85
Completeness [%]	99.0	82.1	96.4
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	11% PEG3350, 0.1 M HEPES, pH 7.5, 0.15 M sodium chloride, 0.003 M magnesium chloride, 0.003 M cadmium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 298K