7ZJP

Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999909
Spacegroup name	P 41 21 2
Unit cell lengths	108.359, 108.359, 132.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.930 - 2.190
R-factor	0.193
Rwork	0.190
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kys
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.800	2.390
High resolution limit [Å]	2.190	2.190
Rpim	0.038	0.557
Number of reflections	30690	1535
<I/σ(I)>	15.3
Completeness [%]	74.7
Redundancy	13.1
CC(1/2)	0.999	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	2.2 M Ammonium Sulfate 20 % w/v Glycerol