7G1C

Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(ccc1)C with IC50=1.28108 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	32.546, 53.825, 75.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.720 - 1.080
R-factor	0.15
Rwork	0.148
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.026
RMSD bond angle	2.295
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]	37.710	37.720	1.110
High resolution limit [Å]	1.080	4.830	1.080
Rmerge	0.074	0.032	1.412
Rmeas	0.081	0.035	1.545
Total number of observations	372640
Number of reflections	57651	752	4170
<I/σ(I)>	11.93	46.71	1.41
Completeness [%]	99.9	99.5	99.6
Redundancy	6.49	6.072	6.034
CC(1/2)	0.999	0.999	0.517

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