5E91

TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH 3-AMINO-6-[4-(2- HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL] PYRAZINE-2-CARBOXAMIDE

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	2015-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	64.860, 75.770, 75.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.410 - 2.420
R-factor	0.2095
Rwork	0.208
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tzm
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.080	2.550
High resolution limit [Å]	2.420	2.420
Rmerge		0.631
Number of reflections	14588
<I/σ(I)>	17.4	2.4
Completeness [%]	99.9	99.9
Redundancy	6.3	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	100 mm TRIS-HCl, PH 8.5, 150 mm MgCl2, 24%(w/v) PEG4000, 20%(v/v) glcyerol