6T6A

Crystal structure of DYRK1A complexed with KuFal319 (compound 11)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-31
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9200
Spacegroup name	C 1 2 1
Unit cell lengths	244.882, 65.395, 148.055
Unit cell angles	90.00, 115.18, 90.00

Refinement procedure

Resolution	133.980 - 2.800
R-factor	0.2073
Rwork	0.205
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yll
RMSD bond length	0.010
RMSD bond angle	1.433
Data reduction software	xia2
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	133.982	46.228	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.057	0.535
Rmeas	0.143	0.066	0.625
Rpim	0.072	0.033	0.316
Total number of observations	182486	6341	27472
Number of reflections	51386	1725	7523
<I/σ(I)>	7.5	17.5	2.1
Completeness [%]	97.6	96.9	98.5
Redundancy	3.6	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277.15	31% PEG 400, 0.2 M lithium sulfate and 0.1 M tris, pH 7.5