6EJ4

DYRK1A in complex with XMD7-112

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	2016-05-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976251
Spacegroup name	P 21 21 21
Unit cell lengths	88.150, 88.190, 229.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.300 - 2.880
R-factor	0.22246
Rwork	0.220
R-free	0.27019
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nct
RMSD bond length	0.008
RMSD bond angle	1.270
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.050
High resolution limit [Å]	2.880	2.880
Rmeas	0.166	0.691
Number of reflections	40869	6282
<I/σ(I)>	9.85	1.96
Completeness [%]	98.8	95.3
Redundancy	5
CC(1/2)	0.993	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M KSCN; 0.05M NaCl; 16% PEG 3350, pH 6.8