6EGN

Crystal Structure of a Three-stranded Coiled Coil Peptide Containing a Trigonal Planar Hg(II)S3 Site Modified by D-Leu in the Second Coordination Sphere

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	2014-11-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	32.636, 80.508, 88.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.140 - 1.840
R-factor	0.198
Rwork	0.197
R-free	0.20900
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	BUSTER-TNT (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.870
High resolution limit [Å]	1.840	4.990	1.840
Rmerge	0.102	0.087	0.468
Rmeas	0.110	0.095	0.501
Rpim	0.040	0.037	0.174
Total number of observations	178615
Number of reflections	20279	1014	1011
<I/σ(I)>	6.7
Completeness [%]	97.0	86.3	99.4
Redundancy	8.8	7.1	8.2
CC(1/2)		0.987	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M L-Proline, 0.1 M HEPES, pH 7.5, 10% w/v PEG3350