8C7W

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-17
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 32 2 1
Unit cell lengths	66.054, 66.054, 145.926
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.200 - 2.260
R-factor	0.2086
Rwork	0.207
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mtf
RMSD bond length	0.002
RMSD bond angle	0.567
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.200	2.300
High resolution limit [Å]	2.260	2.260
Rmerge	0.437	2.106
Number of reflections	17992	874
<I/σ(I)>	3.6	0.54
Completeness [%]	100.0	98.76
Redundancy	20.03	20.62
CC(1/2)	0.988	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	1.6M ammonium sulfate, 0.1M tris pH 8.5, 4% glycerol