8A7N

Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	H 3 2
Unit cell lengths	100.392, 100.392, 99.194
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.200 - 1.900
R-factor	0.1966
Rwork	0.194
R-free	0.23640
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5qt0
RMSD bond length	0.007
RMSD bond angle	0.904
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.200	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.105	1.782
Rpim	0.025	0.581
Number of reflections	15336	976
<I/σ(I)>	18	1.9
Completeness [%]	100.0	100
Redundancy	18.4
CC(1/2)	1.000	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M SPG pH 7.0, 30 % PEG 1000