3TF6

Crystal structure of Neutrophil gelatinase-associated lipocalin (C87S mutant) in complex with Europium and the siderophore analog tren(cam)(1,2-hopo)2

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
Collection date	2007-08-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	114.090, 114.090, 118.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.950 - 2.350
R-factor	0.194
Rwork	0.191
R-free	0.21600
RMSD bond length	0.011
RMSD bond angle	1.214
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.950	10.510	2.410
High resolution limit [Å]	2.350	7.430	2.350
Rmerge	0.068	0.024	0.508
Number of reflections	33104	1274	4605
<I/σ(I)>	22.39	59.9	4.1
Completeness [%]	100.0	100	100
Redundancy	14.4		14.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	1.0-1.5 M Ammonium sulfate, 0.2M Lithium sulfate, 50mM sodium chloride, 0.1M sodium acetate, pH 4.5, SSGCID PROTEIN TRACKING DATA: HosaA.18070.a.BE13.PC00083, VAPOR DIFFUSION, HANGING DROP, temperature 291K