7FXS

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-phenoxy-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)Oc1ccccc1 with IC50=2.33933 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	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 2 21 21
Unit cell lengths	32.141, 52.612, 72.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.520 - 1.250
R-factor	0.1497
Rwork	0.148
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.021
RMSD bond angle	2.199
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]	42.520	42.520	1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.152	0.056	2.397
Rmeas	0.158	0.059	2.518
Total number of observations	420310
Number of reflections	34854	468	2549
<I/σ(I)>	8.97	26.55	0.78
Completeness [%]	100.0	99.6	100
Redundancy	12.059	11.062	10.489
CC(1/2)	0.998	0.998	0.263

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