7G06

Crystal Structure of human FABP4 in complex with 5-(chloromethyl)-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES c1cccc(c1)C1=NN2C(=N1)NC(=CC2=O)CCl with IC50=28 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	2010-08-16
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	32.725, 53.733, 74.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.140 - 1.260
R-factor	0.156
Rwork	0.154
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.020
RMSD bond angle	1.836
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]	37.140	37.140	1.290
High resolution limit [Å]	1.260	5.630	1.260
Rmerge	0.058	0.031	1.017
Rmeas	0.064	0.034	1.111
Total number of observations	226861
Number of reflections	35895	480	2527
<I/σ(I)>	15.74	37.72	2.16
Completeness [%]	99.1	99	97
Redundancy	6.32	5.952	6.091
CC(1/2)	0.999	0.998	0.754

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