7FZV

Crystal Structure of human FABP4 in complex with 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]pyridin-2-one, i.e. SMILES C1(=C(C=CN(C1=O)Cc1c(cc(cc1)Cl)Cl)O)C/C=C/c1ccccc1 with IC50=0.557 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	2010-09-15
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 4 3 2
Unit cell lengths	137.496, 137.496, 137.496
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.830 - 2.550
R-factor	0.1983
Rwork	0.195
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.627
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.830	45.830	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.227	0.036	5.252
Rmeas	0.230	0.037	5.319
Total number of observations	576555
Number of reflections	15094	222	1087
<I/σ(I)>	18.26	66.13	0.94
Completeness [%]	100.0	97.4	100
Redundancy	38.198	27.995	40.304
CC(1/2)	0.999	1.000	0.371

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