4NNY

Crystal structure of non-phosphorylated form 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	2009-04-03
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5417
Spacegroup name	P 21 21 21
Unit cell lengths	60.400, 79.800, 110.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 1.900
R-factor	0.208
Rwork	0.207
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bh9
RMSD bond length	0.009
RMSD bond angle	1.072
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]	19.950	19.950	2.000
High resolution limit [Å]	1.900	10.000	1.900
Rmerge	0.092	0.040	0.529
Number of reflections	42471	292	5686
<I/σ(I)>	16.57	47.34	2.92
Completeness [%]	99.0	84.4	94.6
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	15% PEG3350, 0.1 M HEPES, 0.2 M sodium chloride, 0.003 M magnesium chloride, 0.003 M cadmium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K