8FMU

Crystal structure of human Brachyury G177D variant in complex with SJF-4601

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	58.892, 70.294, 81.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.140 - 2.030
R-factor	0.2028
Rwork	0.200
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.641
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.140	2.100
High resolution limit [Å]	2.030	2.030
Number of reflections	22141	2045
<I/σ(I)>	10.5
Completeness [%]	98.4
Redundancy	6.1
CC(1/2)	0.977	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG3350 12%, 0.2 M NaSCN, 5 mM Betaine