6EGO

Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing an Ala Residue in the Second Coordination Sphere of the Hg(II)S3 Binding 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	2015-02-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	H 3 2
Unit cell lengths	38.186, 38.186, 142.345
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.225 - 1.930
R-factor	0.2223
Rwork	0.220
R-free	0.25240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kb2
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.086	0.078	0.557
Rmeas	0.090	0.083	0.578
Rpim	0.025	0.027	0.150
Total number of observations	47352
Number of reflections	3271	184	147
<I/σ(I)>	8.9
Completeness [%]	99.4	92.9	96.7
Redundancy	14.5	9.3	12.7
CC(1/2)		0.996	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES, pH 6.5, 25% PEG1000