7FY4

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.0608835 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	2012-08-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 2 21 21
Unit cell lengths	31.677, 53.128, 72.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.130 - 1.510
R-factor	0.207
Rwork	0.203
R-free	0.28620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.651
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.130	36.130	1.550
High resolution limit [Å]	1.510	6.750	1.510
Rmerge	0.124	0.035	1.856
Rmeas	0.135	0.039	2.013
Total number of observations	120532
Number of reflections	19384	275	1409
<I/σ(I)>	7.84	35.96	1.15
Completeness [%]	97.7	98.6	100
Redundancy	5.71	5.291	6.698
CC(1/2)	0.998	0.999	0.420

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