6FNC

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)	0.978540
Spacegroup name	P 21 21 21
Unit cell lengths	71.999, 102.992, 113.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.660 - 2.120
R-factor	0.2177
Rwork	0.216
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nkx
RMSD bond length	0.007
RMSD bond angle	1.084
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]	44.660	44.660	2.250
High resolution limit [Å]	2.120	6.300	2.120
Rmerge	0.104	0.069	1.394
Rmeas	0.108	0.072	1.450
Number of reflections	48590	2034	7459
<I/σ(I)>	13.94	33.57	1.57
Completeness [%]	99.3	99.5	95.8
Redundancy	13.236	11.994	12.963
CC(1/2)	0.997	0.996	0.696

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