9YC4

Covalent stabilizer of 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	2022-12-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00003
Spacegroup name	C 2 2 21
Unit cell lengths	58.385, 137.222, 158.718
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.610 - 2.152
R-factor	0.2297
Rwork	0.228
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.850
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (21-NOV-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.610	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.180
Rmeas	0.212
Rpim	0.113
Number of reflections	32789	3496
<I/σ(I)>	8.1
Completeness [%]	93.4	69
Redundancy	6.6	6.7
CC(1/2)	0.997	0.307

Crystallization Conditions

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