6I1S

Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	44.309, 108.599, 114.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.310 - 1.520
R-factor	0.1775
Rwork	0.177
R-free	0.19270
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]	41.320	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.074	0.980
Rmeas	0.089	1.190
Rpim	0.050	0.665
Number of reflections	85856	4196
<I/σ(I)>	11.5	2
Completeness [%]	100.0	99.9
Redundancy	5.8	5.8
CC(1/2)	0.998	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.05M ammonium sulfate, 30% pentaerythritol ethoxylate 15/4, 0.1M bis-tris pH 6.5