6QIU

Crystal structure of 14-3-3 sigma in complex with Ataxin-1 Ser776 phosphopeptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-01
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	82.662, 111.948, 62.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.768 - 1.802
R-factor	0.1495
Rwork	0.147
R-free	0.19320
Data reduction software	XDS
Data scaling software	Aimless (0.5.7)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.640	45.640	1.840
High resolution limit [Å]	1.800	9.010	1.800
Rmerge	0.049	0.014	0.216
Rmeas	0.053	0.015	0.241
Rpim	0.021	0.006	0.104
Total number of observations	169812	1306	6742
Number of reflections	26519	258	1376
<I/σ(I)>	34.2	106.8	7.2
Completeness [%]	97.3	98.7	85.8
Redundancy	6.4	5.1	4.9
CC(1/2)	0.999	1.000	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.095 M Hepes (pH 7.1, 7.3, 7.5, 7.7), 0.19 M CaCl2, 5% glycerol, 24-29% PEG 400.