11SI

Covalent stabilizer compound 15A for the interaction between 14-3-3 sigma and Estrogen receptor-alpha peptide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00002
Spacegroup name	C 2 2 21
Unit cell lengths	56.026, 137.691, 157.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.900 - 2.500
R-factor	0.2451
Rwork	0.243
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.780
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (17-JUL-2025))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.900	2.400
High resolution limit [Å]	2.280	2.280
Rmerge	0.133
Rmeas	0.157
Rpim	0.083
Number of reflections	26291	4066
<I/σ(I)>	9.9	1.2
Completeness [%]	92.6	99.2
Redundancy	6.5	6.5
CC(1/2)	0.998	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.2M sodium acetate, 0.1M Tris Hcl pH 8.5, 30% PEG 4000