6FNA

Mono- and bivalent 14-3-3 inhibitors for characterizing supramolecular lysine-PEG interactions in proteins

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	2016-08-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	72.035, 102.888, 113.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.860 - 2.120
R-factor	0.2035
Rwork	0.202
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nkx
RMSD bond length	0.007
RMSD bond angle	1.048
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.860	46.860	2.250
High resolution limit [Å]	2.120	6.320	2.120
Rmerge	0.096	0.071	0.822
Rmeas	0.100	0.074	0.855
Number of reflections	48277	2014	7618
<I/σ(I)>	16.05	35.3	2.92
Completeness [%]	99.8	99.5	98.9
Redundancy	13.254	11.835	13.246
CC(1/2)	0.998	0.998	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.18 M Magnesium chloride 0.09 M Sodium HEPES pH 7.5 10% (v/v) Glycerol 27% (v/v) Isopropanol