3HWG

Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-TrenCam-hopo2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Spacegroup name	P 41 21 2
Unit cell lengths	114.084, 114.084, 118.422
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.930 - 2.190
R-factor	0.24482
Rwork	0.242
R-free	0.26785
Structure solution method	Used previously-determined structure
Starting model (for MR)	1l6m
RMSD bond length	0.005
RMSD bond angle	1.038
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.190	2.190
Rmerge	0.094	0.430
Number of reflections	40660
<I/σ(I)>	24.29	6.6
Completeness [%]	100.0	100
Redundancy	10.5	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	1.3M Ammonium sulfate, 0.2M Lithium sulfate, 50mM sodium chloride, 0.1M sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K