9D8E

Crystal structure of the ACVR1 (ALK2) Kinase Domain in complex with inhibitor CDD-2789

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]	77
Detector technology	PIXEL
Collection date	2022-09-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	52.684, 70.753, 158.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.610 - 1.720
R-factor	0.1919
Rwork	0.191
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.023
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((1.21rc1_5049: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.610	1.760
High resolution limit [Å]	1.720	1.720
Number of reflections	63835	4521
<I/σ(I)>	12.83
Completeness [%]	100.0
Redundancy	7.7
CC(1/2)	0.999	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	1.8 M sodium phosphate monobasic monohydrate, Potassium phosphate dibasic, pH 5.0.