4DHU

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	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-11-22
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	82.320, 112.460, 62.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.547 - 1.670
R-factor	0.1333
Rwork	0.131
R-free	0.17620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.718
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.547		1.750
High resolution limit [Å]	1.670	12.000	1.670
Rmerge	0.032	0.024	0.120
Number of reflections	33635	86	4129
<I/σ(I)>	45.03	93.75	13.16
Completeness [%]	98.8	72.9	94.1
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	277	0.095M HEPES Na, 0.19M calcium chloride, 5% glycerol, 27% PEG400, pH 7.1, VAPOR DIFFUSION, SITTING DROP, temperature 277K