7NNS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.92819
Spacegroup name	P 32 2 1
Unit cell lengths	66.760, 66.760, 147.303
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.820 - 2.140
R-factor	0.2304
Rwork	0.228
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h9r
Data reduction software	xia2 (0.5.161)
Data scaling software	xia2 (0.5.161)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.820	2.180
High resolution limit [Å]	2.140	2.140
Rmerge	0.240	2.015
Rmeas	0.253
Rpim	0.081	0.668
Number of reflections	21731	1069
<I/σ(I)>	6.9	1.1
Completeness [%]	100.0	99.7
Redundancy	9.6	10
CC(1/2)	0.996	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.4M ammonium sulfate, 0.1M tris pH 7.5, 8% glycerol.