5MOC

Crystal structure of 14-3-3sigma and a p53 C-terminal 12-mer synthetic phosphopeptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-19
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.541870
Spacegroup name	C 2 2 21
Unit cell lengths	81.910, 112.270, 62.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.599 - 1.800
R-factor	0.1674
Rwork	0.165
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lw1
RMSD bond length	0.005
RMSD bond angle	0.714
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.600	25.600	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.203	0.064	0.992
Rmeas	0.223
Rpim	0.091
Total number of observations	153492
Number of reflections	26817
<I/σ(I)>	5.8
Completeness [%]	99.1	95.8	90.4
Redundancy	5.7	4.4	3.6
CC(1/2)	0.982	0.994	0.667

Crystallization Conditions

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