5OK9

CH1 chimera of human 14-3-3 sigma with the HSPB6 phosphopeptide in a conformation with swapped 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 1 21 1
Unit cell lengths	63.631, 140.635, 68.663
Unit cell angles	90.00, 114.75, 90.00

Refinement procedure

Resolution	46.650 - 2.350
R-factor	0.193
Rwork	0.191
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lu1
RMSD bond length	0.010
RMSD bond angle	1.040
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]	46.650	46.650	2.350
High resolution limit [Å]	2.210	6.580	2.210
Rmerge	0.229	0.073	1.795
Rmeas	0.266	0.085	2.095
Total number of observations	186114
Number of reflections	48345	2071	4536
<I/σ(I)>	5.51	16.84	0.73
Completeness [%]	88.3	97	51.5
Redundancy	3.85	3.765	3.645
CC(1/2)	0.984	0.994	0.285

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MMT (malateMES-Tris) buffer (pH 4) and 25% PEG 1500