4XJK

Crystal structure of Mn(II) Ca(II) Na(I) bound 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	2013-04-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 1 2 1
Unit cell lengths	55.279, 49.239, 218.067
Unit cell angles	90.00, 94.07, 90.00

Refinement procedure

Resolution	49.239 - 1.760
R-factor	0.1859
Rwork	0.185
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ggf
RMSD bond length	0.007
RMSD bond angle	0.939
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX ((phenix.refine: dev_1760))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.820
High resolution limit [Å]	1.760	3.790	1.760
Rmerge	0.054	0.030	0.515
Rmeas	0.060	0.034	0.587
Rpim	0.026	0.015	0.275
Total number of observations	561814
Number of reflections	114052
<I/σ(I)>	6.8
Completeness [%]	97.7	98.1	88.9
Redundancy	4.9	5	4
CC(1/2)		0.999	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	PEG 4000, isopropanol, sodium citrate