7FXN

Crystal Structure of human FABP4 in complex with 2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c(c(c2c(n1)CCCCC2)c1ccccc1)C1=NN=NN1)[C@@H]1CCCO1 with IC50=0.0357232 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	2012-07-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.700490
Spacegroup name	P 21 21 21
Unit cell lengths	32.488, 53.687, 74.934
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.470 - 1.020
R-factor	0.1403
Rwork	0.139
R-free	0.16550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.028
RMSD bond angle	2.419
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]	37.470	37.470	1.050
High resolution limit [Å]	1.020	4.560	1.020
Rmerge	0.051	0.018	1.430
Rmeas	0.056	0.019	1.552
Total number of observations	441879
Number of reflections	67556	882	4923
<I/σ(I)>	16.4	73.82	1.37
Completeness [%]	99.9	99.7	99.8
Redundancy	6.541	6.271	6.612
CC(1/2)	1.000	1.000	0.587

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