5EXA

Small-molecule stabilization of the 14-3-3/Gab2 PPI interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	72.000, 83.090, 111.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.870 - 1.950
R-factor	0.2001
Rwork	0.198
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.345
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			2.000
High resolution limit [Å]	1.950	4.000	1.950
Rmerge	0.045	0.027	0.414
Rmeas	0.051	0.031	0.460
Total number of observations	247516
Number of reflections	49195	5946	3564
<I/σ(I)>	21.35	44.72	4.29
Completeness [%]	99.8	99.3	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.17 M ammonium acetate, 0.085 M sodium citrate pH 5.6, 25.5% (w/v) PEG 4000, 15% (v/v) glycerol.