7FW3

Crystal Structure of human FABP4 in complex with 7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid, i.e. SMILES c12c(ccc(c2)c2ccc(cc2)Cl)CCC[C@H]1C(=O)O with IC50=3.3 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	32.465, 53.626, 75.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.730 - 1.080
R-factor	0.1544
Rwork	0.153
R-free	0.17980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.023
RMSD bond angle	2.184
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]	43.730	43.730	1.110
High resolution limit [Å]	1.080	4.830	1.080
Rmerge	0.054	0.013	1.196
Rmeas	0.059	0.014	1.307
Total number of observations	376297
Number of reflections	57400	747	4150
<I/σ(I)>	17.26	91.18	1.47
Completeness [%]	99.9	99.3	99.8
Redundancy	6.556	6.241	6.119
CC(1/2)	1.000	1.000	0.622

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