7G12

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1=C(C=CS1)C with IC50=2.97112 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	2012-06-29
Detector	PSI PILATUS 6M
Wavelength(s)	0.999970
Spacegroup name	P 21 21 2
Unit cell lengths	53.568, 73.406, 32.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.703 - 1.640
R-factor	0.1901
Rwork	0.189
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.079
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.703	36.703	1.680
High resolution limit [Å]	1.640	7.330	1.640
Rmerge	0.162	0.052	2.800
Rmeas	0.179	0.058	3.054
Total number of observations	94906
Number of reflections	16494	232	1188
<I/σ(I)>	8.93	22.88	0.92
Completeness [%]	99.6	97.9	99.9
Redundancy	5.754	4.815	6.35
CC(1/2)	0.995	0.998	0.282

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