9S64

Human TEAD1 in complex with 2-(4-chloro-3-{3-methyl-5-[4-(trifluoromethyl)phenoxy]phenyl}-1H-pyrrolo[3,2-c]pyridin-1-yl)ethan-1-ol

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-18
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.00001
Spacegroup name	P 1 21 1
Unit cell lengths	73.709, 81.877, 76.596
Unit cell angles	90.00, 97.31, 90.00

Refinement procedure

Resolution	36.550 - 1.850
R-factor	0.2166
Rwork	0.215
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.974	2.017
High resolution limit [Å]	1.850	1.850
Rmeas	0.064
Rpim	0.034	0.327
Number of reflections	46420	2321
<I/σ(I)>	11.5
Completeness [%]	85.8
Redundancy	3.5
CC(1/2)	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	3.4 M 1,6-Hexanediol, 0.1 M Tris-HCl pH 8.5, 0.2 M MgCl2