7FVX

Crystal Structure of human FABP4 in complex with 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid, i.e. SMILES c1ccc2c(c1)C(=C(N2C)c1ccccc1)[C@@H]1CC[C@@H](CC1)C(=O)O with IC50=0.048 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	2010-07-22
Detector	PSI PILATUS 6M
Wavelength(s)	0.800000
Spacegroup name	P 21 21 21
Unit cell lengths	32.331, 54.012, 75.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.690 - 1.050
R-factor	0.141
Rwork	0.140
R-free	0.16250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.022
RMSD bond angle	2.197
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0077)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.690	37.690	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.064	0.032	1.007
Rmeas	0.070	0.035	1.091
Total number of observations	405766
Number of reflections	61937	812	4479
<I/σ(I)>	13.33	46.41	1.77
Completeness [%]	99.1	99.5	97.4
Redundancy	6.551	6.19	6.618
CC(1/2)	0.999	0.998	0.740

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