7FXU

Crystal Structure of human FABP4 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1(=C(C)C(=C(S1)NC(=O)C1=C(CCC1)C(=O)O)C1=NC(=NO1)C1CC1)C with IC50=0.00967858 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	2012-02-19
Detector	PSI PILATUS 6M
Wavelength(s)	0.700010
Spacegroup name	P 21 21 21
Unit cell lengths	35.123, 54.986, 74.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.010 - 1.960
R-factor	0.1941
Rwork	0.190
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.387
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0018)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.010	37.010	2.010
High resolution limit [Å]	1.960	8.770	1.960
Rmerge	0.193	0.046	1.373
Rmeas	0.201	0.051	1.503
Total number of observations	66780
Number of reflections	10815	157	763
<I/σ(I)>	6.66	25.29	1.24
Completeness [%]	99.9	98.1	100
Redundancy	6.21	5.045	6.045
CC(1/2)	0.995	0.998	0.511

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