5QU0

TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[4-(3-CHLORO-4-FLUOROPHENYL)-1-(2-HYDROXYETHYL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-B]PYRIDAZINE-3-CARBONITRILE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	41.730, 78.110, 90.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.870 - 1.670
R-factor	0.178
Rwork	0.177
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tzm
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.110	1.760
High resolution limit [Å]	1.670	1.670
Rmerge	0.109	0.857
Rmeas	0.118	0.928
Rpim	0.046	0.353
Total number of observations	230437	34127
Number of reflections	35314
<I/σ(I)>	11.5	2.2
Completeness [%]	100.0	100
Redundancy	6.5	6.7
CC(1/2)	0.998	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	23%(w/v) PEG3350, 3%(v/v) glcyerol