6DS2

Crystal structure of Ni(II)-bound human calprotectin

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	2015-08-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	57.145, 78.082, 223.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.480 - 2.100
R-factor	0.1868
Rwork	0.185
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xjk
RMSD bond length	0.003
RMSD bond angle	0.517
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.480	2.170
High resolution limit [Å]	2.100	2.100
Number of reflections	59476	5815
<I/σ(I)>	26.1	4.4
Completeness [%]	99.9	99.7
Redundancy	6.5	6.4
CC(1/2)		0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	200 mM Li2SO4, 100 mM Tris, 20% (v/v) PEG 3350