7G1E

Crystal Structure of human FABP4 in complex with 3-[(2-phenylphenoxy)methyl]benzoic acid, i.e. SMILES c1cc(c(cc1)OCc1cccc(c1)C(=O)O)c1ccccc1 with IC50=0.915 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	2010-06-25
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	32.433, 53.834, 75.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.770 - 1.210
R-factor	0.1624
Rwork	0.160
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.025
RMSD bond angle	2.661
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.770	43.770	1.240
High resolution limit [Å]	1.210	5.410	1.210
Rmerge	0.055	0.025	1.219
Rmeas	0.060	0.028	1.348
Total number of observations	245487
Number of reflections	40832	540	2971
<I/σ(I)>	14.23	45.49	1.54
Completeness [%]	99.5	98.9	99.5
Redundancy	6.012	6.094	5.47
CC(1/2)	0.999	1.000	0.582

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