8RRL

14-3-3 sigma complexed with a phosphopeptide optimized for a Fusicoccin-mediated stabilization of the complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	C 1 2 1
Unit cell lengths	138.740, 56.590, 84.470
Unit cell angles	90.00, 101.82, 90.00

Refinement procedure

Resolution	47.880 - 2.150
R-factor	0.1964
Rwork	0.195
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.424
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	2.120
High resolution limit [Å]	2.000	5.950	2.000
Rmerge	0.116	0.043	0.129
Rmeas	0.127	0.047	0.139
Rpim			0.527
Number of reflections	43461	1729	6870
<I/σ(I)>	8.22		1.34
Completeness [%]	99.1
Redundancy	6.14
CC(1/2)	0.998	0.999	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	100mM HEPES pH 7.5, 25% PEG 3350