6Z36

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118

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	2019-01-21
Detector	DECTRIS PILATUS3 100K-M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	127.434, 84.607, 88.378
Unit cell angles	90.00, 131.01, 90.00

Refinement procedure

Resolution	66.690 - 1.370
R-factor	0.1509
Rwork	0.149
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6srh
RMSD bond length	0.010
RMSD bond angle	1.034
Data reduction software	XDS (1.0.5)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.690	1.520
High resolution limit [Å]	1.370	1.370
Rmerge	0.229	6.020
Rmeas	0.239	6.266
Rpim	0.066	1.720
Number of reflections	128068	18629
<I/σ(I)>	8.3	1
Completeness [%]	99.8	100
Redundancy	13.1	13.3
CC(1/2)	0.998	0.473

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	277	0.1M Citrate pH 5.2, 1.2M ammonium sulphate, 0.2M sodiuim/potassium tartarate.