9J9D

Crystal structure of ALK5 kinase domain in complex with inhibitor HM-279

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	P 21 21 21
Unit cell lengths	42.455, 75.677, 89.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.813 - 1.337
Rwork	0.190
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wou
RMSD bond length	0.003
RMSD bond angle	1.203
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.420
High resolution limit [Å]	1.337	1.337
Number of reflections	66655	20131
<I/σ(I)>	12.6
Completeness [%]	99.2
Redundancy	3.52
CC(1/2)	0.998	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	20-25% PEG8000, 0.2 M Na acetate, 0.1 M Tris-HCl pH8.5