7FYJ

Crystal Structure of human FABP4 in complex with 5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES c1(cccc(c1C)Cl)OCC1=CC(=O)N2N=C(c3ccccc3)N=C2N1 with IC50=0.061 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	2010-09-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 4 3 2
Unit cell lengths	137.087, 137.087, 137.087
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.470 - 2.600
R-factor	0.2006
Rwork	0.198
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.771
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]	48.470	48.470	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.269	0.038	4.777
Rmeas	0.272	0.039	4.838
Total number of observations	543160
Number of reflections	14140	211	1025
<I/σ(I)>	16.84	68.36	0.95
Completeness [%]	99.9	97.2	99.9
Redundancy	38.413	27.649	40.307
CC(1/2)	0.998	0.999	0.359

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