3CBC

Crystal structure of Siderocalin (NGAL, Lipocalin 2) Y106F complexed with Ferric Enterobactin

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
Spacegroup name	P 41 21 2
Unit cell lengths	114.809, 114.809, 118.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.140 - 2.170
R-factor	0.23307
Rwork	0.231
R-free	0.25637
Structure solution method	Used previously-determined structure
RMSD bond length	0.005
RMSD bond angle	0.866
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.170
High resolution limit [Å]	2.170	2.170
Rmerge	0.049	0.410
Number of reflections	42605
<I/σ(I)>	12.8	3
Completeness [%]	99.9	99.5
Redundancy	7.7	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	Ammonium sulfate, Sodium Chloride, Lithium Sulfate, Sodium Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K