7FX8

Crystal Structure of human FABP4 in complex with 4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c2c(C3=NN=NN3)c(CC(C)C)c3c(n2)CCCCC3)ccccc1 with IC50=0.0809837 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	2012-05-05
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	P 21 21 21
Unit cell lengths	32.425, 54.209, 74.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.900 - 1.120
R-factor	0.1323
Rwork	0.131
R-free	0.14920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.020
RMSD bond angle	1.888
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.890	43.900	1.150
High resolution limit [Å]	1.120	5.010	1.120
Rmerge	0.032	0.018	0.379
Rmeas	0.033	0.019	0.422
Total number of observations	305555
Number of reflections	50453	682	3090
<I/σ(I)>	24.14	76.92	3.86
Completeness [%]	98.1	99.6	82.4
Redundancy	5.99	6.12	4.777
CC(1/2)	1.000	0.999	0.904

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