8Q68

Crystal structure of TEAD1-YBD in complex with irreversible compound SWTX-143

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	36.646, 89.726, 136.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.940 - 1.580
R-factor	0.2113
Rwork	0.209
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	STARANISO (2.3.77)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.940	74.940	1.808
High resolution limit [Å]	1.580	5.379	1.580
Rmerge	0.136	0.047	1.187
Rmeas	0.151	0.052	1.322
Rpim	0.065	0.023	0.570
Total number of observations	182072	8327	8725
Number of reflections	34809	1753	1738
<I/σ(I)>	8.68	22.75	1.66
Completeness [%]	84.0	99	45
Completeness (spherical) [%]	55.6	99.0	8.5
Completeness (ellipsoidal) [%]	84.0	99.0	45.0
Redundancy	5.23	4.75	5.02
CC(1/2)	0.997	0.998	0.566
Anomalous completeness (spherical)	52.6	94.8	8.1
Anomalous completeness	80.4	94.8	43.4
Anomalous redundancy	2.8	2.9	2.6
CC(ano)	-0.043	0.058	0.034
|DANO|/σ(DANO)	0.8	0.7	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.580 Å	1.000, 1.000, 1.000
2.192 Å	0.000, 0.000, 0.000
1.754 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.2	295	100mM phosphate citrate pH4.2, 10% glycerol, 25% 1,2-propanediol and 5% PEG3000