7FWV

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.0609504 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	2012-05-05
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	P 2 21 21
Unit cell lengths	31.696, 53.738, 72.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.160 - 1.450
R-factor	0.1557
Rwork	0.152
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	2.128
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.160	36.160	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.078	0.025	1.378
Rmeas	0.084	0.027	1.494
Total number of observations	143921
Number of reflections	22156	307	1577
<I/σ(I)>	12.79	43.81	1.5
Completeness [%]	97.9	98.7	96.2
Redundancy	6.42	5.41	6.564
CC(1/2)	0.999	0.999	0.574

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