11SF

Covalent stabilizer compound 9 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	2021-06-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	56.388, 138.838, 159.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.640 - 2.240
R-factor	0.2055
Rwork	0.203
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.381
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.640	2.360
High resolution limit [Å]	2.240	2.240
Number of reflections	30730	4432
<I/σ(I)>	11.4
Completeness [%]	100.0	100
Redundancy	13.1	13.7
CC(1/2)	0.999	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	D_1000300430