7FWF

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)C1CCCCC1 with IC50=0.733066 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	2012-03-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.999870
Spacegroup name	P 2 21 21
Unit cell lengths	32.030, 52.808, 72.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.080 - 1.240
R-factor	0.1386
Rwork	0.136
R-free	0.17990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.018
RMSD bond angle	2.009
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0018)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.080	36.080	1.270
High resolution limit [Å]	1.240	5.550	1.240
Rmerge	0.061	0.030	0.847
Rmeas	0.065	0.032	0.943
Total number of observations	215347
Number of reflections	34508	474	2011
<I/σ(I)>	13.46	42.73	1.79
Completeness [%]	97.1	98.8	78.5
Redundancy	6.13	5.658	4.806
CC(1/2)	0.999	0.999	0.638

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