6OLN

Controlling the Self-Assembly of Synthetic Metal-Coordinating Coiled-Coil Peptides: Orthorhombic Lattice from a Trimeric Coiled Coil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-16
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 2 21 21
Unit cell lengths	48.783, 50.962, 79.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.550 - 2.500
R-factor	0.271
Rwork	0.268
R-free	0.29500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dzl
RMSD bond length	0.004
RMSD bond angle	0.884
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.545	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.057	0.081
Number of reflections	7260	718
<I/σ(I)>	18	11.6
Completeness [%]	99.9	98.4
Redundancy	3.68	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3350, 5 mM copper(II) chloride