7G1U

Crystal Structure of human FABP4 in complex with 2-[[5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES N(c1cc(ccc1C1=NC(=NO1)C)Cl)C(=O)C1=C(CCC1)C(=O)O with IC50=0.195 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	2012-02-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	P 21 21 21
Unit cell lengths	32.651, 53.793, 74.842
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.680 - 1.140
R-factor	0.1454
Rwork	0.143
R-free	0.17980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.027
RMSD bond angle	2.658
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.680	43.680	1.170
High resolution limit [Å]	1.140	5.100	1.140
Rmerge	0.056	0.022	1.393
Rmeas	0.061	0.024	1.512
Total number of observations	319042
Number of reflections	48953	648	3603
<I/σ(I)>	14.48	55.45	1.37
Completeness [%]	99.9	99.4	99.9
Redundancy	6.517	6.042	6.644
CC(1/2)	0.999	1.000	0.539

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