5W1F

Crystal structure of Ni(II)- and Ca(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	2015-11-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	57.020, 77.611, 222.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.240 - 2.600
R-factor	0.225
Rwork	0.224
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xjk
RMSD bond length	0.001
RMSD bond angle	0.347
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.240	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	29660	2247
<I/σ(I)>	9.3
Completeness [%]	94.5	72.2
Redundancy	5.5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	NiCl2, HEPES, NaCl, Li2SO4, Tris, PEG 3350, CaCl2