9D8F

Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2281

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2022-09-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	52.663, 71.043, 158.361
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.850 - 1.860
R-factor	0.1872
Rwork	0.186
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.726
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5049: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.850	1.910
High resolution limit [Å]	1.860	1.860
Number of reflections	50819	3573
<I/σ(I)>	13.8
Completeness [%]	100.0
Redundancy	8
CC(1/2)	0.999	0.326

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	1.8 M sodium phosphate monobasic monohydrate, Potassium phosphate dibasic, pH 5.0.