7FXE

Crystal Structure of human FABP4 in complex with 2-(9-benzyl-6-methyl-1,2,3,4-tetrahydrocarbazol-1-yl)acetic acid, i.e. SMILES C12=C(c3c(N1Cc1ccccc1)ccc(c3)C)CCC[C@H]2CC(=O)O with IC50=3.60776 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	2010-10-19
Detector	PSI PILATUS 6M
Wavelength(s)	0.800000
Spacegroup name	P 21 21 21
Unit cell lengths	32.453, 53.896, 74.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.490 - 1.040
R-factor	0.1479
Rwork	0.146
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.268
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]	30.780	37.490	1.070
High resolution limit [Å]	1.040	4.650	1.040
Rmerge	0.048	0.020	1.517
Rmeas	0.053	0.022	1.658
Total number of observations	401549
Number of reflections	64013	832	4652
<I/σ(I)>	15.65	59.49	1.29
Completeness [%]	99.9	99.6	99.9
Redundancy	6.273	6.257	6.068
CC(1/2)	0.999	0.999	0.517

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