8SJC

Crystal structure of Zn2+ bound calprotectin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 61
Unit cell lengths	114.611, 114.611, 53.182
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.630 - 1.870
R-factor	0.1662
Rwork	0.165
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.838
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	PHENIX (1.2)
Refinement software	PHENIX (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.310	1.910
High resolution limit [Å]	1.870	1.870
Rmeas		0.053
Number of reflections	65822	65822
<I/σ(I)>	14.67
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.0 M sodium citrate (pH 5.2), 28% MPD