6EIX

Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with a 2-aminopyridine inhibitor K02288

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	2012-04-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9778
Spacegroup name	C 1 2 1
Unit cell lengths	81.560, 66.990, 62.220
Unit cell angles	90.00, 91.04, 90.00

Refinement procedure

Resolution	19.780 - 2.300
R-factor	0.19135
Rwork	0.188
R-free	0.24944
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ias
RMSD bond length	0.007
RMSD bond angle	1.129
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (7.0.044)
Phasing software	PHASER (7.0.044)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.780	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.122	0.511
Rmeas	0.148	0.619
Rpim	0.082	0.344
Number of reflections	14813	1444
<I/σ(I)>	5.4	2.2
Completeness [%]	98.9	99.1
Redundancy	3	3.1
CC(1/2)	0.984	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M MES pH 6.5 -- 12%(w/v) PEG 20000