1X71

Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with TRENCAM-3,2-HOPO, a cepabactin analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-09-19
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	114.400, 114.400, 119.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
Rwork	0.225
R-free	0.25700
Structure solution method	Used previously-determined structure
Starting model (for MR)	Previously-determined structure
RMSD bond length	0.024
RMSD bond angle	2.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	45105
<I/σ(I)>	11.1	1.5
Completeness [%]	96.6	93
Redundancy	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	295	ammonium sulfate, sodium chloride, acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K