8SJB

Crystal structure of Zn2+ bound calprotectin variant H87C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.2822
Spacegroup name	P 21 21 21
Unit cell lengths	58.436, 76.935, 106.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.420 - 1.740
R-factor	0.1852
Rwork	0.184
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.065
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	PHENIX (1.2)
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.420	1.910
High resolution limit [Å]	1.740	1.870
Rmerge	0.110
Number of reflections	50045	2106
<I/σ(I)>	14.4
Completeness [%]	99.3
Redundancy	6.6
CC(1/2)	0.998	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES pH 8.0, 0.05 M ammonium acetate, 25% PEG 3350