8A10

Crystal Structure of human Brachyury G177D variant in complex with Molpolrt-020-049-143

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	2019-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	H 3 2
Unit cell lengths	100.395, 100.395, 99.437
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.830 - 1.880
R-factor	0.2073
Rwork	0.204
R-free	0.27230
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.198	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.227
Rpim	0.052	1.437
Number of reflections	14222	568
<I/σ(I)>	9.3	0.5
Completeness [%]	89.7
Redundancy	19.8
CC(1/2)	0.998	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	0.1 M SPG pH 7.0, 30 % PEG 1000