3HWF

Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-TrenCam2-hopo

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	114.802, 114.802, 118.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 3.200
R-factor	0.22148
Rwork	0.216
R-free	0.27186
Structure solution method	Used previously-determined structure
Starting model (for MR)	1l6m
RMSD bond length	0.016
RMSD bond angle	2.953
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	3.300
High resolution limit [Å]	3.200	3.200
Rmerge	0.135	0.440
Number of reflections	13667
<I/σ(I)>	22.15	6.9
Completeness [%]	100.0	99.8
Redundancy	13.6	13.7

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