7G1A

Crystal Structure of human FABP4 in complex with 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c(c(c2c(n1)CCCCC2)c1ccccc1)C1=NN=NN1)O[C@@H]1COCC1 with IC50=0.0245494 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	2012-11-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	P 21 21 21
Unit cell lengths	32.433, 53.646, 74.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.440 - 1.120
R-factor	0.156
Rwork	0.154
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.022
RMSD bond angle	2.171
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]	37.440	37.440	1.150
High resolution limit [Å]	1.120	5.020	1.120
Rmerge	0.051	0.036	0.902
Rmeas	0.048	0.039	1.012
Total number of observations	300243
Number of reflections	50227	671	3115
<I/σ(I)>	15.13	45.67	1.94
Completeness [%]	98.7	99	84.3
Redundancy	5.99	5.964	4.42
CC(1/2)	0.999	0.996	0.748

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