7G1N

Crystal Structure of human FABP4 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 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	2011-06-30
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	35.276, 55.039, 74.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.110 - 1.550
R-factor	0.1694
Rwork	0.167
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.739
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0112)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.100	37.110	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.057	0.025	1.682
Rmeas	0.064	0.027	1.833
Total number of observations	137609
Number of reflections	21628	298	1552
<I/σ(I)>	13.65	53.82	1.17
Completeness [%]	99.7	99	99.6
Redundancy	6.41	5.49	6.369
CC(1/2)	0.999	0.999	0.652

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