4DHQ

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	2011-11-21
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	82.350, 112.390, 62.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.560 - 1.750
R-factor	0.1509
Rwork	0.149
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.571
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]	19.562		1.850
High resolution limit [Å]	1.750	12.000	1.750
Rmerge	0.036	0.026	0.102
Number of reflections	29498	88	4413
<I/σ(I)>	39.05	73.43	13.71
Completeness [%]	99.3	74.6	98.4
Redundancy	6.99

Crystallization Conditions

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