5OKF

CH1 chimera of human 14-3-3 sigma with the HSPB6 phosphopeptide in a conformation with self-bound phosphopeptides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	77.399, 97.760, 158.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 3.200
R-factor	0.249
Rwork	0.247
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lu1
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.000	48.000	3.330
High resolution limit [Å]	3.140	9.260	3.140
Rmerge	0.464	0.054	3.303
Rmeas	0.505	0.060	3.593
Total number of observations	139771
Number of reflections	21607	933	3333
<I/σ(I)>	4.2	16.67	0.64
Completeness [%]	99.4	98.9	97
Redundancy	6.469	5.617	6.489
CC(1/2)	0.994	0.999	0.272

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES buffer (pH 7.5), 1 M Naacetate, and 50 mM cadmium sulfate