5KB1

Crystal Structure of a Tris-thiolate Hg(II) Complex 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	2012-04-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	H 3 2
Unit cell lengths	38.048, 38.048, 143.651
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.880 - 2.090
R-factor	0.22
Rwork	0.218
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo-(GRAND Coil Ser L12dLL16C)3
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.130
High resolution limit [Å]	2.090	5.670	2.090
Rmerge	0.094	0.065	0.483
Number of reflections	2585
<I/σ(I)>	7.5
Completeness [%]	99.9	99.4	100
Redundancy	18.2	13.6	18.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Tris buffer pH 8.5, 2-Propanol