6FNB

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	2016-09-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	71.800, 103.310, 113.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.980 - 2.300
R-factor	0.216
Rwork	0.214
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nkx
RMSD bond length	0.007
RMSD bond angle	1.072
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]	46.980	46.980	2.400
High resolution limit [Å]	2.300	40.000	2.300
Rmerge	0.128	0.082	1.106
Rmeas	0.134	0.086	1.151
Total number of observations	505296
Number of reflections	38130	4	4494
<I/σ(I)>	12.09	24	2.42
Completeness [%]	100.0	28.6	99.9
Redundancy	13.252	9.75	13.04
CC(1/2)	0.996	0.996	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.09 M HEPES sodium salt pH 7.5 1.26 M tri-Sodium citrate 10 %(v/v) Glycerol