3HWD

Crystal structure of Siderocalin (NGAL, Lipocalin 2) K125A-K134A mutant complexed with Ferric 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
Detector	ADSC QUANTUM 210
Spacegroup name	P 41 21 2
Unit cell lengths	115.825, 115.825, 119.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.950
R-factor	0.2595
Rwork	0.257
R-free	0.30292
Structure solution method	Used previously-determined structure
Starting model (for MR)	1l6m
RMSD bond length	0.005
RMSD bond angle	0.829
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.100
High resolution limit [Å]	2.950	2.950
Rmerge	0.084	0.360
Number of reflections	16029
<I/σ(I)>	25.3	5.8
Completeness [%]	91.0	93.7
Redundancy	8.7	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	0.2M lithium sulfate, 20% PEG 3350, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K