7P3H

Peptide HC02 - Lanthanide Selectivity Engineered into Structurally Characterized Designed Coiled Coils

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	H 3
Unit cell lengths	103.040, 103.040, 46.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.500 - 2.100
R-factor	0.2109
Rwork	0.210
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished data
RMSD bond length	0.009
RMSD bond angle	1.008
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.500	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.076	0.450
Rmeas	0.085	0.508
Rpim	0.039	0.232
Number of reflections	49925	1075
<I/σ(I)>	13.24
Completeness [%]	99.9	99.72
Redundancy	4.6	4.8
CC(1/2)	0.993	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Drop solution: 16 mg mL-1 synthetic peptide HC02, 6 mM TbCl3 and 5 mM Zn(OAc)2) Reservoir solution: 0.21 M NH4Cl, 25% PEG3350