6TN8

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564

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	2015-05-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	59.550, 86.540, 139.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.440 - 1.630
R-factor	0.2295
Rwork	0.228
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h9r
RMSD bond length	0.003
RMSD bond angle	0.693
Data reduction software	iMOSFLM (7.2.2.)
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.440	1.650
High resolution limit [Å]	1.630	1.630
Rmerge	0.129	1.183
Rmeas	0.143
Rpim	0.060	0.654
Number of reflections	45776	2239
<I/σ(I)>	5.7
Completeness [%]	99.9	99
Redundancy	5.5	4.1
CC(1/2)	0.993	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	1.6M ammonium sulfate, 10%(v/v) dioxane, 0.1M MES pH 6.5