7FYL

Crystal Structure of human FABP4 in complex with 6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanylhexanoic acid, i.e. SMILES c1(S[C@@H](CCCCSc2ccc(cc2)Cl)C(=O)O)ccc(cc1)C with IC50=0.25724 microM

This is a non-PDB format compatible entry.

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	2011-08-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 21 21 21
Unit cell lengths	32.616, 53.956, 75.287
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.640 - 1.070
R-factor	0.1485
Rwork	0.147
R-free	0.16970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	2.139
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.640	37.640	1.100
High resolution limit [Å]	1.070	4.790	1.070
Rmerge	0.053	0.021	1.295
Rmeas	0.057	0.023	1.410
Total number of observations	382103
Number of reflections	59468	783	4318
<I/σ(I)>	11.96	46.95	1.45
Completeness [%]	99.9	99.6	99.9
Redundancy	6.47	6.024	6.415
CC(1/2)	0.999	0.999	0.594

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