7FX6

Crystal Structure of human FABP4 in complex with N,N-diethyl-4-pyridin-4-yl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine, i.e. SMILES n1c(c(c(c2c1CCCCC2)c1ccncc1)C1=NN=NN1)N(CC)CC with IC50=0.0281951 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	2012-01-31
Detector	PSI PILATUS 6M
Wavelength(s)	0.700010
Spacegroup name	P 21 21 21
Unit cell lengths	32.363, 54.313, 75.394
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.060 - 1.050
R-factor	0.1402
Rwork	0.139
R-free	0.17000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.298
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.070	44.060	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.062	0.025	1.348
Rmeas	0.070	0.028	1.468
Total number of observations	402686
Number of reflections	62852	817	4556
<I/σ(I)>	12.43	55.31	1.36
Completeness [%]	99.9	99.5	99.9
Redundancy	6.43	6.073	6.289
CC(1/2)	0.999	0.999	0.564

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