6ZU8

Crystal structure of human Brachyury G177D variant in complex with Afatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	43.107, 49.269, 83.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.460 - 1.950
R-factor	0.2196
Rwork	0.218
R-free	0.26020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f59
Data reduction software	XDS
Data scaling software	XDS (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.740	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.088	1.593
Rmeas	0.093	1.681
Rpim	0.030	0.526
Number of reflections	13591	937
<I/σ(I)>	13.6	1.6
Completeness [%]	100.0	99.7
Redundancy	9.7	9.8
CC(1/2)	0.999	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Mes Ph 6.0, 0.2 M Ammonium Chloride, 20 % PEG 6000, 10 % Ethylene Glycol.