5OXG

Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854

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	2013-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	I 1 2 1
Unit cell lengths	85.860, 102.201, 177.300
Unit cell angles	90.00, 93.96, 90.00

Refinement procedure

Resolution	65.650 - 2.130
R-factor	0.20736
Rwork	0.206
R-free	0.23243
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h9r
RMSD bond length	0.010
RMSD bond angle	1.369
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (7.0.044)
Phasing software	PHASER (7.0.044)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.650	2.140
High resolution limit [Å]	2.130	2.100
Rmerge	0.077	0.539
Rmeas	0.093	0.650
Rpim	0.052	0.358
Number of reflections	88737	4518
<I/σ(I)>	8	1.9
Completeness [%]	99.6	99.6
Redundancy	3.1	3.1
CC(1/2)	0.991	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	18% PEG8000 -- 0.2M calcium acetate -- 0.1M cacodylate pH 6.5