7A21

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158

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	2018-12-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97949
Spacegroup name	P 2 21 21
Unit cell lengths	59.650, 85.530, 137.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.090 - 2.140
R-factor	0.2101
Rwork	0.208
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mtf
Data reduction software	xia2 (0.5.48)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.090	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.253	1.747
Rmeas	0.275	1.901
Rpim	0.107	0.937
Number of reflections	39523	2862
<I/σ(I)>	5.3	1
Completeness [%]	99.9	99.9
Redundancy	6.6	6.4
CC(1/2)	0.990	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	16% PEG8K, 15% glycerol, 0.08M potassium phosphate dibasic