5QTZ

TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[1-(2,2-DIFLUOROETHYL)-4-(6-METHYLPYRIDIN-2-YL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-A]PYRIDINE

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	2015-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.030, 76.890, 90.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.680 - 1.830
R-factor	0.1705
Rwork	0.169
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tzm
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless (0.3.5)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.170	2.110
High resolution limit [Å]	1.830	1.830
Rmerge	0.088	0.379
Rmeas	0.096	0.411
Rpim	0.037	0.158
Total number of observations	172994	59956
Number of reflections	26361
<I/σ(I)>	15.5	5
Completeness [%]	98.9	98.3
Redundancy	6.6	6.7
CC(1/2)	0.998	0.954

Crystallization Conditions

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