6S1J

Crystal Structure of DYRK1A with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	99.202, 69.671, 67.440
Unit cell angles	90.00, 117.54, 90.00

Refinement procedure

Resolution	59.801 - 1.408
R-factor	0.1564
Rwork	0.155
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mq1
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.800	59.800	1.480
High resolution limit [Å]	1.410	4.450	1.410
Rmerge	0.195	0.118	2.681
Rmeas	0.204	0.123	2.847
Rpim	0.058	0.034	0.929
Total number of observations	924128	31388	76346
Number of reflections	75809	2569	8676
<I/σ(I)>	9.5	20.9	1.8
Completeness [%]	96.4	100	76
Redundancy	12.2	12.2	8.8
CC(1/2)	0.996	0.994	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	2.2M ammonium sulfate -- 0.1M citrate pH 5.7 -- 0.2M sodium/potassium tartrate