3HEY

Cyclic residues in alpha/beta-peptide helix bundles: GCN4-pLI side chain sequence on an (alpha-alpha-beta) backbone with cyclic beta-residues at positions 1, 4, 10, 19 and 28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-10
Detector	BRUKER SMART 6000
Wavelength(s)	1.5418
Spacegroup name	P 4 21 2
Unit cell lengths	38.599, 38.599, 46.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.480 - 2.000
R-factor	0.20563
Rwork	0.203
R-free	0.25602
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hev
RMSD bond length	0.013
RMSD bond angle	2.098
Data reduction software	PROTEUM PLUS (PLUS)
Data scaling software	PROTEUM PLUS (PLUS)
Phasing software	PHASER
Refinement software	REFMAC (5.4.0062)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.480	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	2612
<I/σ(I)>	29.5	5.2
Completeness [%]	99.3	94.8
Redundancy	9.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.3 M sodium acetate pH 4.6, 0.25 magnesium formate, VAPOR DIFFUSION, HANGING DROP, temperature 298K