6ACR

Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9800
Spacegroup name	P 21 21 2
Unit cell lengths	85.130, 138.360, 59.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.040 - 2.010
R-factor	0.2153
Rwork	0.213
R-free	0.25680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mtf
RMSD bond length	0.008
RMSD bond angle	0.863
Data reduction software	XDS (Version Nov.1 2016 BUILT=20170215)
Data scaling software	XDS (Version Nov.1 2016 BUILT=20170215)
Phasing software	MOLREP (Vers 11.4.06)
Refinement software	PHENIX (1.13_2998+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.000	2.000
Rmerge	0.125	0.946
Rmeas	0.147	1.123
Number of reflections	90544	14636
<I/σ(I)>	8.59	1.24
Completeness [%]	99.7	99.3
Redundancy	3.47	3.41
CC(1/2)	0.996	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES, 1.6 M Ammonium sulfate