3NEY

Crystal structure of the kinase domain of MPP1/p55

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-13
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	72.088, 131.562, 237.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.260
R-factor	0.236
Rwork	0.235
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kgd
RMSD bond length	0.016
RMSD bond angle	1.456
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.330
High resolution limit [Å]	2.250	4.840	2.250
Rmerge	0.165	0.057	0.963
Number of reflections	106079
<I/σ(I)>	6.6
Completeness [%]	99.9	100	98.7
Redundancy	6	6	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	1.6M ammonium sulfate, 0.01M magnesium chloride, 0.1M sodium cacodylate. The sample solution also contained 0.002M GDP, 0.002M ADP, 0.005M magnesium chloride. Crystal growth was incubated for 5 months., pH 5.5, vapor diffusion, sitting drop, temperature 291K