7G0S

Crystal Structure of human FABP4 in complex with 2,3-bis(phenylmethoxy)benzoic acid, i.e. SMILES c1(c(OCc2ccccc2)cccc1C(=O)O)OCc1ccccc1 with IC50=0.340 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	2010-11-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 21 21 21
Unit cell lengths	32.292, 53.697, 75.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.680 - 1.020
R-factor	0.146
Rwork	0.145
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.021
RMSD bond angle	2.141
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0081)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.840	37.680	1.050
High resolution limit [Å]	1.020	4.560	1.020
Rmerge	0.050	0.017	1.193
Rmeas	0.055	0.019	1.295
Total number of observations	443585
Number of reflections	67563	874	4930
<I/σ(I)>	17.4	80.23	1.53
Completeness [%]	99.9	99	99.8
Redundancy	6.566	6.162	6.598
CC(1/2)	1.000	1.000	0.632

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