7FXX

Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.171959 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	2012-07-26
Detector	PSI PILATUS 6M
Wavelength(s)	0.700010
Spacegroup name	P 21 21 21
Unit cell lengths	33.580, 54.306, 73.895
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.760 - 1.290
R-factor	0.1813
Rwork	0.179
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.494
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]	43.760	43.760	1.320
High resolution limit [Å]	1.290	5.770	1.290
Rmerge	0.034	0.020	1.325
Rmeas	0.037	0.022	1.442
Total number of observations	227519
Number of reflections	34693	464	2487
<I/σ(I)>	19.53	65.76	1.26
Completeness [%]	99.6	99.1	98.8
Redundancy	6.558	5.716	6.45
CC(1/2)	1.000	1.000	0.705

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