7FX4

Crystal Structure of human FABP4 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=3.73482 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	2011-12-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	P 21 21 21
Unit cell lengths	32.710, 53.611, 74.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.560 - 1.020
R-factor	0.1458
Rwork	0.145
R-free	0.16520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.029
RMSD bond angle	2.419
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]	43.570	43.560	1.050
High resolution limit [Å]	1.020	4.560	1.020
Rmerge	0.047	0.025	1.301
Rmeas	0.051	0.028	1.410
Total number of observations	444396
Number of reflections	67738	880	4934
<I/σ(I)>	14.46	55.85	1.4
Completeness [%]	99.9	99.2	99.6
Redundancy	6.58	5.983	6.6
CC(1/2)	0.999	0.999	0.628

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