6T8N

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007

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	2019-02-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 2 21 21
Unit cell lengths	52.270, 69.230, 164.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.340 - 1.770
R-factor	0.2046
Rwork	0.203
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6srh
RMSD bond length	0.010
RMSD bond angle	1.210
Data reduction software	xia2 (0.5.771)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.350	1.820
High resolution limit [Å]	1.770	1.770
Rmerge	0.204	2.545
Rmeas	0.213	2.658
Rpim	0.059	0.757
Number of reflections	59021	4289
<I/σ(I)>	8.9	1.1
Completeness [%]	99.6	99.7
Redundancy	13	12.2
CC(1/2)	0.997	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	0.1M citrate pH 5.5 1.2M ammonium sulfate 0.4M sodium/potassium tartrate