5OY6

Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	84.260, 103.530, 84.840
Unit cell angles	90.00, 116.52, 90.00

Refinement procedure

Resolution	71.903 - 2.560
R-factor	0.2129
Rwork	0.211
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h9r
RMSD bond length	0.006
RMSD bond angle	0.803
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (7.0.044)
Phasing software	PHASER (7.0.044)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.390	2.660
High resolution limit [Å]	2.560	2.560
Rmerge	0.064	0.490
Rmeas	0.076	0.578
Number of reflections	42050	4176
<I/σ(I)>	8.7	2.3
Completeness [%]	99.9	100
Redundancy	3.5	3.6
CC(1/2)	0.982	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	0.3M magnesium formate, 0.1M bis-tris pH 5.5