6GHP

14-3-3sigma in complex with a TASK3 peptide stabilized by semi-synthetic natural product FC-NAc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-26
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.541870
Spacegroup name	C 2 2 21
Unit cell lengths	82.453, 111.473, 63.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.606 - 1.950
R-factor	0.1835
Rwork	0.181
R-free	0.23110
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.920	45.920	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.129	0.025	0.984
Rmeas	0.140	0.028	1.064
Rpim	0.053	0.012	0.400
Total number of observations	141126	1193	9395
Number of reflections	21097	249	1364
<I/σ(I)>	12.5	42	2
Completeness [%]	97.0	93.5	89.6
Redundancy	6.7	4.8	6.9
CC(1/2)	0.997	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	278	0.095 M HEPES, pH 7.1, 26% v/v PEG400, 0.19 M CaCl2, 5% v/v glycerol