7FW9

Crystal Structure of human FABP4 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1CCC2=C(C1)C(=C(S2)NC(=O)C1=C(C(=O)O)CCC1)C(=O)OCC with IC50=1.1 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	2010-08-03
Detector	PSI PILATUS 6M
Wavelength(s)	0.750000
Spacegroup name	P 21 21 21
Unit cell lengths	32.568, 53.610, 74.805
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.400 - 1.000
R-factor	0.157
Rwork	0.156
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.105
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0081)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.400	37.400	1.030
High resolution limit [Å]	1.000	4.470	1.000
Rmerge	0.035	0.020	1.189
Rmeas	0.038	0.022	1.297
Total number of observations	465638
Number of reflections	71536	922	5228
<I/σ(I)>	18.32	70.34	1.55
Completeness [%]	99.8	99	99.9
Redundancy	6.509	6.317	6.282
CC(1/2)	1.000	1.000	0.625

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