5KB2

Crystal Structure of a Tris-thiolate Zn(II)S3O 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	2015-02-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	H 3 2
Unit cell lengths	37.853, 37.853, 141.072
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.011 - 1.890
R-factor	0.2069
Rwork	0.206
R-free	0.22400
RMSD bond length	0.010
RMSD bond angle	0.971
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.890	5.130	1.890
Rmerge	0.051	0.040	0.337
Number of reflections	3346
<I/σ(I)>	11.6
Completeness [%]	99.6	95.1	100
Redundancy	6.9	5.7	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	HEPES buffer pH 7.5, 1,2 propanediol