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Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97949
Spacegroup name	P 2 21 21
Unit cell lengths	59.080, 86.390, 139.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.416 - 2.200
Rwork	0.175
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h9r
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	Aimless (7.0.044)
Phasing software	PHASER (7.0.044)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.390	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.114	0.522
Rmeas	0.130	0.602
Rpim	0.078	0.294
Number of reflections	36830	3166
<I/σ(I)>	8.8	2.9
Completeness [%]	99.9	99.9
Redundancy	4.6	4.1
CC(1/2)	0.993	0.443

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	1.6M ammonium sulfate,12% glycerol, 0.1M tris pH 8.5