9I6W

14-3-3sigma binding to the ERa peptide and compound 41

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.873128
Spacegroup name	C 2 2 21
Unit cell lengths	82.875, 113.008, 62.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.850 - 1.300
R-factor	0.14294
Rwork	0.141
R-free	0.17205
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.318
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PDB-REDO

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.850	1.320
High resolution limit [Å]	1.300	1.300
Number of reflections	72471	3548
<I/σ(I)>	13.9	1.3
Completeness [%]	99.7
Redundancy	12.5
CC(1/2)	0.999	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES pH=7.1-7.7 0.19 M CaCl2 5% glycerol 24-29% PEG400