3UBW

Complex of 14-3-3 isoform epsilon, a Mlf1 phosphopeptide and a small fragment hit from a FBDD screen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	78.030, 81.310, 81.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.420 - 1.900
R-factor	0.18322
Rwork	0.180
R-free	0.23838
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.204
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.420	2.200
High resolution limit [Å]	1.900	1.900
Rmerge		0.336
Number of reflections	20904
<I/σ(I)>		5.67
Completeness [%]	99.8	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	For crystallization of the 14-3-3 /MLF129-42 peptide complex, protein and peptide were mixed in a 1:1.5 molar ratio in 20 mM Hepes/NaOH pH 7.5, 2 mM MgCl2 and 2 mM 2-ME and set up for crystallization in 0.1 M Na-Citrate pH 5.6 and 35% tert-butanol at 4 C, VAPOR DIFFUSION, HANGING DROP, temperature 277K