5LU2

Human 14-3-3 sigma complexed with long HSPB6 phosphopeptide

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	CCD
Collection date	2015-06-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9801
Spacegroup name	C 1 2 1
Unit cell lengths	90.060, 78.980, 75.360
Unit cell angles	90.00, 102.47, 90.00

Refinement procedure

Resolution	43.970 - 2.500
R-factor	0.211
Rwork	0.209
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iqj
RMSD bond length	0.010
RMSD bond angle	1.190
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.000		2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.150	0.044	1.817
Number of reflections	17880
<I/σ(I)>	7.11	22.41	0.88
Completeness [%]	99.6	95.9	100
Redundancy	3.7
CC(1/2)	0.994	0.996	0.260

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M HEPES (pH 7.5), 0.2 M MgCl2 and 30% PEG 400