3T1D

The mutant structure of human Siderocalin W79A, R81A, Y106F bound to Enterobactin

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	2009-12-03
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97
Spacegroup name	P 41 21 2
Unit cell lengths	114.749, 114.749, 119.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.300
R-factor	0.1923
Rwork	0.189
R-free	0.22790
Structure solution method	Direct phasing from previous structure
Starting model (for MR)	1l6m
RMSD bond length	0.010
RMSD bond angle	1.465
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.072	0.025	0.524
Number of reflections	34877
<I/σ(I)>	10
Completeness [%]	96.9	91.2	99.1
Redundancy	5.7	5.6	4.8

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. Protein 10 mg/ml, Cryoprotection 15% glycerol. Target DB: HosaA.18070.a, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K