8RRK

14-3-3 sigma complexed with an optimized phosphopeptide

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	2023-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.8856
Spacegroup name	C 1 2 1
Unit cell lengths	138.250, 54.880, 82.120
Unit cell angles	90.00, 101.27, 90.00

Refinement procedure

Resolution	47.490 - 1.930
R-factor	0.182
Rwork	0.180
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.686
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20rc2_4400: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.850	5.520	1.850
Rmerge	0.082	0.048	2.086
Rmeas	0.090	0.052	2.264
Number of reflections	51006	1998	8129
<I/σ(I)>	11.01
Completeness [%]	97.7
Redundancy	6.76
CC(1/2)	0.998	0.998	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	25% PEG 3350, 100mM Bis-Tris pH 6.5, 200mM LiSO4