3SML

Crystal structure of human 14-3-3 sigma C38N/N166H in complex with TASK-3 peptide and stabilizer Fusicoccin A 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	2011-01-24
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	82.340, 112.050, 62.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.550 - 1.900
R-factor	0.1636
Rwork	0.161
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lw1
RMSD bond length	0.023
RMSD bond angle	1.764
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]	19.600		2.000
High resolution limit [Å]	1.900	10.000	1.900
Rmerge	0.063	0.021	0.221
Number of reflections	23128	161	3239
<I/σ(I)>	24.08	51.34	8.25
Completeness [%]	99.7	83.9	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