5S7A

XChem group deposition -- Crystal Structure of human ACVR1 in complex with PK012456b

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	2020-01-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	127.394, 84.763, 88.190
Unit cell angles	90.00, 130.99, 90.00

Refinement procedure

Resolution	66.570 - 1.300
R-factor	0.1597
Rwork	0.159
R-free	0.18020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6srh
RMSD bond length	0.014
RMSD bond angle	1.874
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.650	66.650	1.330
High resolution limit [Å]	1.300	3.540	1.300
Rmerge	0.061	0.037	0.780
Number of reflections	126742
<I/σ(I)>	17.8	57.4	0.5
Completeness [%]	73.7	100	4.7
CC(1/2)	1.000	1.000	0.390

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