3SMK

Crystal structure of human 14-3-3 sigma C38V/N166H in complex with TASK-3 peptide and stabilizer Cotylenin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-03-08
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	81.290, 111.780, 63.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.340 - 2.100
R-factor	0.18928
Rwork	0.187
R-free	0.23706
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lw1
RMSD bond length	0.023
RMSD bond angle	1.893
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.340	19.344	2.200
High resolution limit [Å]	2.100	10.000	2.100
Rmerge	0.120	0.016	0.456
Number of reflections	17095
<I/σ(I)>	17.64	60.13	3.95
Completeness [%]	99.6	83.5	99.6
Redundancy	3.93

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