7FYF

Crystal Structure of human FABP4 in complex with 4-(4-fluorophenyl)-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine, i.e. SMILES c1(ccc(cc1)F)c1c(c(N2CCCCC2)nc2c1COCC2)C1=NN=NN1 with IC50=0.42193 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	2011-12-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	P 21 21 21
Unit cell lengths	32.397, 54.227, 75.273
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.630 - 1.020
R-factor	0.1394
Rwork	0.138
R-free	0.16490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.018
RMSD bond angle	1.889
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.640	37.630	1.050
High resolution limit [Å]	1.020	4.560	1.020
Rmerge	0.044	0.014	1.371
Rmeas	0.046	0.015	1.485
Total number of observations	442239
Number of reflections	67421	877	4853
<I/σ(I)>	15.77	86.14	1.32
Completeness [%]	98.6	98.9	96.9
Redundancy	6.49	6.046	6.724
CC(1/2)	1.000	1.000	0.586

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