3SMM

Crystal structure of human 14-3-3 sigma C38N/N166H in complex with task-3 peptide and stabilizer Fusicoccin J aglycone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-09-16
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5148
Spacegroup name	C 2 2 21
Unit cell lengths	82.110, 111.580, 62.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.500 - 2.000
R-factor	0.1689
Rwork	0.166
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lw1
RMSD bond length	0.023
RMSD bond angle	1.841
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.500	19.500	2.100
High resolution limit [Å]	2.000	10.000	2.000
Rmerge	0.124	0.026	0.388
Number of reflections	19616	154	2633
<I/σ(I)>	13.42	33.65	4.34
Completeness [%]	99.3	80.2	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277	0.095M HEPES Na-Salt pH7.4, 25.6% PEG 400, 0.19M CaCl2, 5% Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K