7G18

Crystal Structure of human FABP4 in complex with 4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid, i.e. SMILES [C@@](c1cc(c(cc1)Cl)Cl)(C(=O)O)(CCOc1cc(c(cc1)Cl)F)C with IC50=0.202 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	2011-11-21
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	32.567, 53.698, 75.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.690 - 1.120
R-factor	0.1405
Rwork	0.139
R-free	0.16980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.280
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]	37.700	37.690	1.150
High resolution limit [Å]	1.120	5.020	1.120
Rmerge	0.037	0.024	0.422
Rmeas	0.039	0.026	0.471
Total number of observations	302760
Number of reflections	50391	682	3167
<I/σ(I)>	18.23	54.67	3.69
Completeness [%]	98.2	99.4	85.6
Redundancy	5.86	6.079	4.764
CC(1/2)	0.999	0.999	0.892

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