5A4T

DYRK1A IN COMPLEX WITH NITRILE BENZOTHIAZOLE FRAGMENT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-25
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	87.753, 87.702, 229.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 2.150
R-factor	0.20499
Rwork	0.204
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nct
RMSD bond length	0.006
RMSD bond angle	1.035
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	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.070	0.780
Number of reflections	110557
<I/σ(I)>	12	1.84
Completeness [%]	98.8	95.9
Redundancy	4.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	0.1 M KSCN; 0.1M NACL; 16% PEG 3350, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K