3U0D

The structure of human Siderocalin bound to the bacterial siderophore 2,3-DHBA

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	2011-09-01
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	117.476, 116.452, 120.194
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.010 - 2.510
R-factor	0.251
Rwork	0.247
R-free	0.28820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l6m
RMSD bond length	0.012
RMSD bond angle	1.481
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.118	0.075	0.479
Number of reflections	55324
<I/σ(I)>	12.8
Completeness [%]	98.5	94.8	99.7
Redundancy	6.2	6.1	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	289	HosaA.18070.a at 10mg/ml. 1.3M Ammonium sulfate, 0.2M Lithium sulfate, 50mM sodium chloride, 0.1M sodium acetate, pH 4.5. Cryo protection 15% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 289K