6G6X

14-3-3sigma in complex with a P129beta3P mutated YAP pS127 phosphopeptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	82.118, 111.849, 62.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.490 - 1.130
R-factor	0.15
Rwork	0.150
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhr
Data reduction software	MOSFLM
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.490	45.490	1.150
High resolution limit [Å]	1.130	6.190	1.130
Rmerge	0.082	0.072	1.359
Rmeas	0.086	0.075	1.455
Rpim	0.025	0.021	0.505
Total number of observations	1208392
Number of reflections	107708	744	5283
<I/σ(I)>	14.1
Completeness [%]	100.0	99.8	99.9
Redundancy	11.2	12.9	8.1
CC(1/2)	0.998	0.993	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES, pH 7.1, 29% PEG 400, 0.19 M CaCl2, 5% glycerol