4DHM

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-11-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	82.200, 112.280, 62.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.520 - 1.700
R-factor	0.1536
Rwork	0.152
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.882
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.520		1.850
High resolution limit [Å]	1.700	12.000	1.700
Rmerge	0.036	0.022	0.128
Number of reflections	31580	86	6598
<I/σ(I)>	30.69	69.18	9.73
Completeness [%]	98.2	73.5	93.1
Redundancy	5.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	277	0.095M HEPES Na, 0.19M calcium chloride, 5% glycerol, 28% PEG400, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K