4K19

The structure of Human Siderocalin bound to the bacterial siderophore fluvibactin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
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	46.950 - 2.740
R-factor	0.24158
Rwork	0.236
R-free	0.29397
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.081
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.740	5.920	2.750
Rmerge	0.083	0.032	0.345
Number of reflections	21299
<I/σ(I)>	11.9
Completeness [%]	100.0	100	100
Redundancy	14.4	13.2	14.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	1.2M ammonium sulfate, 0.2M lithium sulfate, 0.1M sodium chloride, 0.1M sodium acetate , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K