6FN9

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	2017-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999
Spacegroup name	P 21 21 21
Unit cell lengths	71.940, 102.420, 113.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.660 - 2.270
R-factor	0.2321
Rwork	0.231
R-free	0.25630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.660	49.660	2.410
High resolution limit [Å]	2.270	6.750	2.270
Rmerge	0.112	0.034	1.924
Rmeas	0.117	0.035	2.003
Total number of observations	519240
Number of reflections	39544	1656	6403
<I/σ(I)>	15.73	48.81	1.5
Completeness [%]	100.0	99.4	100
Redundancy	13.131	11.507	12.978
CC(1/2)	0.999	1.000	0.667

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