9L04

Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK783

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-13
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	59.037, 86.424, 140.098
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.040 - 2.250
R-factor	0.198
Rwork	0.195
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jux
RMSD bond length	0.009
RMSD bond angle	0.886
Data reduction software	XDS (VERSION Jun 30, 2024)
Data scaling software	XDS (VERSION Jun 30, 2023)
Phasing software	REFMAC (5.8.0425)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.050	46.050	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.067	0.034	0.380
Rmeas	0.072	0.037	0.408
Rpim	0.026	0.014	0.148
Number of reflections	32655	12722	12486
<I/σ(I)>	18.6	42.1	4.6
Completeness [%]	99.5	99.51	98.64
Redundancy	7.31	6.93	7.46
CC(1/2)	0.999	0.999	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM HEPES, 1.5 -1.6 M Ammonium sulfate