5A4L

DYRK1A IN COMPLEX WITH FLUORO BENZOTHIAZOLE FRAGMENT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-24
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	87.990, 87.470, 228.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.080 - 2.730
R-factor	0.22374
Rwork	0.221
R-free	0.26716
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nct
RMSD bond length	0.006
RMSD bond angle	1.025
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.740	2.740
Rmerge	0.150	0.660
Number of reflections	47004
<I/σ(I)>	9.85	2.07
Completeness [%]	99.1	95.4
Redundancy	6.3	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	0.1 M KSCN; 0.05M LICL; 10% PEG 3350, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K