7G13

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(COCC1)C(=O)O with IC50=0.119472 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	2012-06-04
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 2 21 21
Unit cell lengths	32.141, 53.024, 72.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.730 - 1.150
R-factor	0.1599
Rwork	0.158
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.020
RMSD bond angle	2.283
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.730	42.730	1.180
High resolution limit [Å]	1.150	5.140	1.150
Rmerge	0.093	0.031	1.376
Rmeas	0.117	0.034	1.506
Total number of observations	269199
Number of reflections	44200	595	3111
<I/σ(I)>	10.49	44.42	1.38
Completeness [%]	98.9	99.2	96
Redundancy	6.03	5.903	6.018
CC(1/2)	0.998	0.999	0.494

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