3BY0

Crystal structure of Siderocalin (NGAL, Lipocalin 2) W79A-R81A complexed with Ferric Enterobactin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	114.358, 114.358, 119.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.590 - 2.572
R-factor	0.24891
Rwork	0.248
R-free	0.26249
Structure solution method	Used previously-determined structure
Starting model (for MR)	1l6m
RMSD bond length	0.006
RMSD bond angle	0.840
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.590	2.660
High resolution limit [Å]	2.572	2.572
Rmerge	0.078	0.397
Number of reflections	23194
<I/σ(I)>	0.289	7.1
Completeness [%]	100.0	100
Redundancy	12.6	12.5

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