7FXR

Crystal Structure of human FABP4 in complex with 2-[rac-(9R,10S)-10-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid, i.e. SMILES C12(C[C@H]([C@@H](CC1)CC(=O)O)Cc1ccccc1)OCC(CO2)(C)C with IC50=0.106 microM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-11-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 21 21 21
Unit cell lengths	32.424, 53.896, 74.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.730 - 0.990
R-factor	0.1389
Rwork	0.138
R-free	0.16110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.021
RMSD bond angle	2.209
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.730	43.730	1.020
High resolution limit [Å]	0.990	4.430	0.990
Rmerge	0.051	0.026	1.250
Rmeas	0.056	0.029	1.358
Total number of observations	487529
Number of reflections	73866	956	5427
<I/σ(I)>	15.78	78.11	1.33
Completeness [%]	100.0	99.5	99.9
Redundancy	6.54	6.344	6.545
CC(1/2)	1.000	0.999	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368