7N2Y

Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing a dual Tris-thiolate Binding Site for Heavy Metal Complexes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	H 3 2
Unit cell lengths	38.328, 38.328, 141.824
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.760 - 2.080
R-factor	0.216
Rwork	0.214
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6egl
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.120
High resolution limit [Å]	2.080	5.610	2.080
Rmerge	0.085	0.065	0.713
Rmeas	0.088	0.070	0.736
Rpim	0.024	0.022	0.181
Total number of observations	38222
Number of reflections	2603	156	113
<I/σ(I)>	8.8
Completeness [%]	99.9	100	100
Redundancy	14.7	12	15.4
CC(1/2)		0.992	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5 and 25% (w/v) PEG-1000