7FYX

Crystal Structure of human FABP4 in complex with 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES S1C(=C(C=C1)c1ccccc1)NC(=O)C1=C(CCC1)C(=O)O with IC50=0.201 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	2011-01-28
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	35.381, 55.201, 74.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.120 - 1.400
R-factor	0.1968
Rwork	0.195
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.018
RMSD bond angle	1.611
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.120	37.120	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.048	0.020	1.103
Rmeas	0.053	0.022	1.191
Total number of observations	186442
Number of reflections	28729	396	2045
<I/σ(I)>	18.26	52.39	1.64
Completeness [%]	97.6	98.8	95.8
Redundancy	6.49	6.235	6.935
CC(1/2)	0.999	1.000	0.743

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