6JUX

Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-05
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	58.870, 86.790, 140.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.700 - 1.750
R-factor	0.1955
Rwork	0.194
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mtf
Data reduction software	XDS (VERSION Jan 26, 2018 BUILT=20180409)
Data scaling software	XDS (VERSION Jan 26, 2018 BUILT=20180409)
Phasing software	MOLREP (Vers 11.6.03)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	1.840
High resolution limit [Å]	1.730	1.730
Rmerge	0.076	1.840
Rmeas	0.082	1.996
Number of reflections	36528	11565
<I/σ(I)>	14.61	1.01
Completeness [%]	99.9	99.9
Redundancy	13.33	6.66
CC(1/2)	0.999	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES, 1.5 M Ammonium sulfate