9I6Y

14-3-3sigma binding to the ERa peptide and compound 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.77490
Spacegroup name	C 2 2 21
Unit cell lengths	82.062, 112.311, 62.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.550 - 1.500
R-factor	0.15545
Rwork	0.154
R-free	0.17950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.217
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PDB-REDO

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.550	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	46653	2301
<I/σ(I)>	12	3.7
Completeness [%]	100.0
Redundancy	12.3
CC(1/2)	0.999	0.940

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