7FW8

Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid, i.e. SMILES c1(c(c2c(nc1C)ccc(c2)Cl)c1ccccc1)C(=O)O with IC50=0.275 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	2011-03-13
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	32.555, 54.149, 74.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.430 - 1.160
R-factor	0.1735
Rwork	0.171
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.023
RMSD bond angle	2.076
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0111)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.430	37.430	1.190
High resolution limit [Å]	1.160	5.190	1.160
Rmerge	0.080	0.034	1.889
Rmeas	0.089	0.037	2.061
Total number of observations	288017
Number of reflections	46351	621	3321
<I/σ(I)>	8.74	38.61	1.11
Completeness [%]	99.2	99.4	97.9
Redundancy	6.15	5.831	6.133
CC(1/2)	0.999	0.998	0.566

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