4NO5

Crystal structure of non-phosphorylated form of AMPD2 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	2010-09-30
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5417
Spacegroup name	P 1 21 1
Unit cell lengths	56.400, 79.300, 56.800
Unit cell angles	90.00, 115.50, 90.00

Refinement procedure

Resolution	19.890 - 2.101
R-factor	0.1901
Rwork	0.188
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bh9
RMSD bond length	0.010
RMSD bond angle	1.135
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.891	19.891	2.400
High resolution limit [Å]	2.101	10.000	2.101
Rmerge	0.088	0.038	0.240
Number of reflections	26307	228	8581
<I/σ(I)>	25.24	67.25	11.35
Completeness [%]	99.3	86.7	98.8
Redundancy	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	19% PEG3350, 0.1 M Bis-Tris propane, 0.1 M sodium tartrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K