6SRH

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117

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	2018-10-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	127.170, 84.830, 88.080
Unit cell angles	90.00, 130.87, 90.00

Refinement procedure

Resolution	48.080 - 1.250
R-factor	0.1338
Rwork	0.132
R-free	0.16010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q4u
RMSD bond length	0.007
RMSD bond angle	1.036
Data reduction software	xia2 (0.5.655-g749651b0-dials-1.11)
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.080	1.280
High resolution limit [Å]	1.250	1.250
Rmerge	0.045	0.579
Rmeas	0.061	0.808
Rpim	0.041	0.562
Number of reflections	187555	10153
<I/σ(I)>	10	1.1
Completeness [%]	96.3	70.8
Redundancy	3.4	2.1
CC(1/2)	0.998	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.1M citrate pH 6.0 -- 1.4M ammonium sulfate -- 0.2M sodium/potassium tartrate