7FYU

Crystal Structure of human FABP4 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.176219 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	2012-09-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.700010
Spacegroup name	P 21 21 21
Unit cell lengths	32.926, 53.993, 74.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.580 - 1.170
R-factor	0.1752
Rwork	0.173
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.026
RMSD bond angle	2.321
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.580	30.580	1.200
High resolution limit [Å]	1.170	5.230	1.170
Rmerge	0.054	0.024	1.797
Rmeas	0.062	0.027	1.948
Total number of observations	298225
Number of reflections	45375	605	3308
<I/σ(I)>	12.24	59.71	1.11
Completeness [%]	99.7	99	99.8
Redundancy	6.58	5.871	6.785
CC(1/2)	1.000	0.999	0.481

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