7N2Z

Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing Trigonal Pyrmidal Pb(II) complexes in the dual Tris-thiolate Site

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	38.130, 38.130, 139.957
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.020 - 1.290
R-factor	0.164
Rwork	0.164
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6egl
RMSD bond length	0.010
RMSD bond angle	1.120
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]	50.000	50.000	1.310
High resolution limit [Å]	1.290	3.500	1.290
Rmerge	0.061	0.050	0.562
Rmeas	0.063	0.052	0.581
Rpim	0.016	0.014	0.148
Total number of observations	157731
Number of reflections	10269	558	512
<I/σ(I)>	10.6
Completeness [%]	99.7	96.2	100
Redundancy	15.4	13.3	15.2
CC(1/2)		0.999	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	293	40% (v/v) PEG-400, sodium acetate buffer pH 4.5 at a final well solution pH 5.4