3SAO

The Siderocalin Ex-FABP functions through dual ligand specificities

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	2010-03-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	37.950, 68.890, 117.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.680 - 1.800
R-factor	0.2037
Rwork	0.202
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1YUP and 1EW3 were superimposed and used as single search model ensemble.
RMSD bond length	0.014
RMSD bond angle	1.448
Data reduction software	d*TREK (9.9.3D)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.680	44.680	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.058	0.039	0.417
Total number of observations		13710	13437
Number of reflections	27696
<I/σ(I)>	11	30.1	3.3
Completeness [%]	94.2	89.1	94.4
Redundancy	4.87	4.84	4.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	22% PEG 4000, 0.1M Tris, 0.2M sodium acetate, 10% isopropanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K