7FZH

Crystal Structure of human FABP4 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid, i.e. SMILES C1C(CC2=C(C1)C(=C(S2)NC(=O)C1=C(COCC1)C(=O)O)C1=NC(=NO1)C1CC1)(F)F with IC50=0.044978 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	2012-10-21
Detector	PSI PILATUS 6M
Wavelength(s)	1.000010
Spacegroup name	P 21 21 21
Unit cell lengths	32.535, 53.731, 74.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.240 - 1.120
R-factor	0.1397
Rwork	0.138
R-free	0.16740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.026
RMSD bond angle	2.371
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.240	37.240	1.150
High resolution limit [Å]	1.120	5.020	1.120
Rmerge	0.040	0.026	0.721
Rmeas	0.038	0.029	0.815
Total number of observations	301052
Number of reflections	50218	662	3246
<I/σ(I)>	17.74	57.29	2.61
Completeness [%]	99.1	97.8	88.9
Redundancy	6.04	5.625	4.286
CC(1/2)	0.999	0.999	0.784

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