7FYT

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	2010-08-20
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	32.948, 53.154, 74.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.240 - 1.240
R-factor	0.1526
Rwork	0.151
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	1.828
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]	37.240	37.240	1.270
High resolution limit [Å]	1.240	5.550	1.240
Rmerge	0.070	0.057	0.476
Rmeas	0.076	0.062	0.532
Total number of observations	233916
Number of reflections	37451	506	2365
<I/σ(I)>	12.95	24.93	2.72
Completeness [%]	98.8	99.4	85.3
Redundancy	6.246	5.966	4.396
CC(1/2)	0.997	0.996	0.888

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