3K3L

Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with apo 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
Detector	ADSC QUANTUM 210
Spacegroup name	P 41 21 2
Unit cell lengths	114.200, 114.200, 119.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.250 - 2.620
R-factor	0.26395
Rwork	0.260
R-free	0.30710
Structure solution method	Used previously-determined structure
RMSD bond length	0.005
RMSD bond angle	0.906
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	2.700
High resolution limit [Å]	2.620	2.620
Rmerge	0.057	0.410
Number of reflections	23965
<I/σ(I)>	50.3	7.51
Completeness [%]	100.0	100
Redundancy	12.9	13.2

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