6S17

Crystal Structure of DYRK1A with small molecule inhibitor

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	2017-05-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	C 1 2 1
Unit cell lengths	100.870, 70.550, 68.330
Unit cell angles	90.00, 117.82, 90.00

Refinement procedure

Resolution	25.065 - 1.100
R-factor	0.1498
Rwork	0.149
R-free	0.16250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mq1
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.460	30.460	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmerge	0.053	0.037	0.621
Rmeas	0.060	0.042	0.785
Rpim	0.027	0.019	0.470
Total number of observations	554971	8824	6147
Number of reflections	137242	1958	3030
<I/σ(I)>	11.7	32.9	1.3
Completeness [%]	80.2	98.5	24.3
Redundancy	4	4.5	2
CC(1/2)	0.998	0.998	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1.6M ammonium sulfate -- 0.1M citrate pH 5.3 -- 0.2M sodium/potassium tartrate