7FY9

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C with IC50=0.14164 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	2012-09-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.000040
Spacegroup name	P 2 21 21
Unit cell lengths	31.672, 53.455, 72.409
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.006 - 1.740
R-factor	0.2083
Rwork	0.205
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.455
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.010	43.006	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.171	0.034	2.258
Rmeas	0.164	0.037	2.451
Total number of observations	80744
Number of reflections	12988	187	924
<I/σ(I)>	6.1	30.96	1.27
Completeness [%]	98.2	98.4	96.8
Redundancy	6.24	4.791	6.578
CC(1/2)	0.997	0.998	0.446

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