7AJ2

Structure of DYRK1A in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-01-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9763
Spacegroup name	P 43 21 2
Unit cell lengths	81.729, 81.729, 123.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.100
R-factor	0.1771
Rwork	0.175
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vx3
RMSD bond length	0.008
RMSD bond angle	1.488
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.095	0.855
Number of reflections	22920	2177
<I/σ(I)>	14.7	1.1
Completeness [%]	90.9	88.7
Redundancy	6.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	12% PEG3350, 0.1M MES buffer pH6.5; 0.2M MgCl2