5KAY

Structure of Spelter bound to Zn2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	228
Detector technology	CCD
Collection date	2012-06-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1
Unit cell lengths	41.714, 41.496, 61.506
Unit cell angles	87.27, 83.09, 79.46

Refinement procedure

Resolution	40.780 - 1.800
R-factor	0.1948
Rwork	0.193
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.029
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (refmac_5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.790	40.790	1.820
High resolution limit [Å]	1.800	6.150	1.800
Rmerge	0.098	0.042	0.971
Number of reflections	37095
<I/σ(I)>	23.2	50.2	1.9
Completeness [%]	97.2	99.1	94
Redundancy	3.8	3.8	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	26% PEG3350 0.22 M sodium iodide 10 mM ammonium acetate