6QDU

Crystal structure of 14-3-3sigma in complex with a RapGef2 pT740 phosphopeptide inhibited by semi-synthetic fusicoccane FC-NCPC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-18
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5419
Spacegroup name	C 2 2 21
Unit cell lengths	82.854, 111.737, 62.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.880 - 1.632
R-factor	0.1756
Rwork	0.174
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.880	29.880	1.660
High resolution limit [Å]	1.630	4.430	1.630
Rmeas	0.111	0.038	0.730
Rpim	0.045	0.016	0.489
Total number of observations	182138	10901	525
Number of reflections	33442	1947	444
<I/σ(I)>	11	28.8	0.9
Completeness [%]	91.3	99.2	24.4
Redundancy	5.4	5.6	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.19 M CaCl2, 5% v/v glycerol, 28 % PEG 400, 0.095 M HEPES, pH 7.1