7O07

14-3-3sigma covalently bound to peptide (chloroacetamide-Cys interaction)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96863
Spacegroup name	C 2 2 21
Unit cell lengths	82.592, 112.585, 63.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.880 - 1.200
R-factor	0.1842
Rwork	0.184
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n75
Data reduction software	Aimless
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.600	1.220
High resolution limit [Å]	1.200	1.200
Number of reflections	92037	4524
<I/σ(I)>	11.8	1.9
Completeness [%]	100.0
Redundancy	12.2
CC(1/2)	0.998	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277	0.095 M HEPES (pH 7.3), 0.19 M CaCl2, 26% (v/v) PEG 400 and 5% (v/v) glycerol 12 mg/mL 14-3-3sdc; 1:1.2 molar equivalents 14-3-3:peptide