7G0I

Crystal Structure of human FABP4 in complex with 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)Oc1ccccc1 with IC50=0.110217 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	2012-03-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.700010
Spacegroup name	P 21 21 21
Unit cell lengths	32.446, 53.543, 74.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.520 - 1.070
R-factor	0.1531
Rwork	0.151
R-free	0.18130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.022
RMSD bond angle	2.269
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]	43.510	43.520	1.100
High resolution limit [Å]	1.070	4.790	1.070
Rmerge	0.037	0.013	1.425
Rmeas	0.042	0.014	1.550
Total number of observations	380024
Number of reflections	58224	764	4243
<I/σ(I)>	18.28	93.75	1.26
Completeness [%]	99.9	99.7	100
Redundancy	6.54	6	6.489
CC(1/2)	1.000	1.000	0.560

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