6OLO

Controlling the Self-Assembly of Synthetic Metal-Coordinating Coiled-Coil Peptides: Hexagonal 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	2019-01-14
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	39.739, 39.739, 41.945
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.870 - 2.300
R-factor	0.259
Rwork	0.257
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dzl CHAIN A
RMSD bond length	0.004
RMSD bond angle	0.968
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]	26.610	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.070	0.369
Number of reflections	1094
<I/σ(I)>	16.3	2.4
Completeness [%]	100.0	100
Redundancy	5.25	3.76

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris pH 8.5, 25% w/v PEG 3350, 5 mM copper(II) chloride