5A54

DYRK1A IN COMPLEX WITH NITRO 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	87.818, 88.015, 228.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 2.630
R-factor	0.22357
Rwork	0.222
R-free	0.25461
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nct
RMSD bond length	0.006
RMSD bond angle	0.974
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.790
High resolution limit [Å]	2.630	2.630
Rmerge	0.100	0.800
Number of reflections	53493
<I/σ(I)>	14.22	2.27
Completeness [%]	99.7	98.8
Redundancy	6.5	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	0.1 M KSCN; 0.1M KCL; 14% PEG 3350, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K