7G0V

Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(ccc1)C(F)(F)F with IC50=1.26466 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	2012-01-31
Detector	PSI PILATUS 6M
Wavelength(s)	0.700010
Spacegroup name	P 21 21 21
Unit cell lengths	32.697, 53.983, 75.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.660 - 1.060
R-factor	0.1501
Rwork	0.149
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.023
RMSD bond angle	2.343
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]	37.670	37.660	1.090
High resolution limit [Å]	1.060	4.740	1.060
Rmerge	0.051	0.022	1.611
Rmeas	0.057	0.024	1.749
Total number of observations	397758
Number of reflections	60895	797	4410
<I/σ(I)>	14.5	66.57	1.18
Completeness [%]	99.2	99.1	98.4
Redundancy	6.51	6.203	6.501
CC(1/2)	1.000	0.999	0.554

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