5HPP

Crystal structure of a macrocyclic beta-sheet peptide derived from transthyretin (106-121) - (ORN)TIA(MAA)LLS(ORN)S(PHI)STTAV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-003
Temperature [K]	133
Detector technology	CCD
Collection date	2015-08-29
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	42.300, 42.300, 16.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.150 - 2.082
R-factor	0.162
Rwork	0.159
R-free	0.18390
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.971
Data reduction software	MOSFLM (7.2.1)
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER ((1.10.1_2155: 000))
Refinement software	PHENIX ((1.10.1_2155: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.150	2.157
High resolution limit [Å]	2.082	2.082
Rmerge	0.049	0.110
Number of reflections	2053
<I/σ(I)>	13.92	5.49
Completeness [%]	100.0	100
Redundancy	2	2
CC(1/2)	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	297	0.1 M NaOAc pH 5.3, 0.2 M CaCl2, and 31% isopropanol