7FZI

Crystal Structure of human FABP4 in complex with 2-[[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES N(c1ccccc1C1=NC(=NO1)C1CC1)C(=O)C1=C(CCC1)C(=O)O with IC50=0.0623077 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	32.547, 53.670, 74.648
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.320 - 1.070
R-factor	0.1523
Rwork	0.151
R-free	0.17530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.025
RMSD bond angle	2.369
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0018)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.320	37.320	1.100
High resolution limit [Å]	1.070	4.790	1.070
Rmerge	0.059	0.019	1.248
Rmeas	0.069	0.021	1.353
Total number of observations	382832
Number of reflections	58266	765	4227
<I/σ(I)>	13.69	65.69	1.44
Completeness [%]	99.4	99	98.5
Redundancy	6.55	6.065	6.585
CC(1/2)	1.000	1.000	0.606

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