7G15

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(c(cc1)Cl)Cl with IC50=6.03742 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	2011-11-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 2 21 21
Unit cell lengths	32.236, 53.071, 72.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.240 - 1.280
R-factor	0.1483
Rwork	0.145
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.937
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]	32.240	32.240	1.310
High resolution limit [Å]	1.280	5.720	1.280
Rmerge	0.039	0.019	0.735
Rmeas	0.045	0.022	0.884
Total number of observations	82353
Number of reflections	28104	304	2068
<I/σ(I)>	12.14	51.45	1.46
Completeness [%]	85.6	68	87.3
Redundancy	2.54	3.372	2.863
CC(1/2)	0.999	0.999	0.518

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