6MCD

Crystal Structure of tris-thiolate Pb(II) complex with adjacent water in a de novo Three Stranded Coiled Coil Peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	H 3 2
Unit cell lengths	38.304, 38.304, 141.141
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	9.050 - 1.500
R-factor	0.206
Rwork	0.206
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6egl
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.063	0.053	0.493
Rmeas	0.065	0.055	0.509
Rpim	0.017	0.015	0.126
Total number of observations	104841
Number of reflections	6739	374	327
<I/σ(I)>	9.6
Completeness [%]	99.8	95.9	100
Redundancy	15.6	13.1	16
CC(1/2)		0.998	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% v/v PEG600, 10% v/v glycerol, 0.1 M MES, pH 6.0, 5% w/v PEG1000