6UNS

Kinase domain of ALK2-K492A/K493A with LDN-193189

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-06-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1111
Spacegroup name	P 2 21 21
Unit cell lengths	60.000, 83.641, 137.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.750 - 2.300
R-factor	0.2148
Rwork	0.212
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q4u
RMSD bond length	0.008
RMSD bond angle	0.999
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.750	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.290	2.343
Rmeas	0.314	2.527
Rpim	0.120	0.942
Number of reflections	31655	3042
<I/σ(I)>	8.5	1.7
Completeness [%]	100.0	99.9
Redundancy	12.8	13.5
CC(1/2)	0.996	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.05 M PIPES pH 7, 0.01 M DTT, 10 %w/v PEG 4000