3TZS

Crystal structure of Neutrophil gelatinase-associated lipocalin NGAL (C87S mutant) in complex with fragment 1026, phenylurea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03322
Spacegroup name	P 41 21 2
Unit cell lengths	115.350, 115.350, 119.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.450
R-factor	0.1891
Rwork	0.187
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tf6
RMSD bond length	0.012
RMSD bond angle	1.504
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.121	0.070	0.543
Number of reflections	30248	387	2189
<I/σ(I)>	11.49	19.95	3.64
Completeness [%]	99.7	93.9	99.8
Redundancy	6.2		6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	HosaA.18070.a protein at 10 mg/mL against 1.3M Ammonium sulfate, 0.2M Lithium sulfate, 50mM sodium chloride, 0.1M sodium acetate with 15% glycerol as cryo-protectant, crystal tracking ID 224571a10, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K