3T0M

Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening

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	2011-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9778
Spacegroup name	C 2 2 21
Unit cell lengths	82.090, 112.300, 62.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.420 - 1.620
R-factor	0.1573
Rwork	0.155
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.223
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.2.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.420	45.420	1.700
High resolution limit [Å]	1.620	12.000	1.620
Rmerge	0.090	0.050	0.388
Number of reflections	36467	111	4759
<I/σ(I)>	13.87	27.66	4.04
Completeness [%]	98.6	94.9	96.7
Redundancy	6.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.095M HEPES Na salt, 0.19M calcium chloride, 5% glycerol, 25.6% PEG 400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.095M HEPES Na salt, 0.19M calcium chloride, 5% glycerol, 25.6% PEG 400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K