7G19

Crystal Structure of human FABP4 in complex with 5-[2-(1H-tetrazol-5-yl)ethyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indole, i.e. SMILES N1(c2c(C3=C1CCCCCC3)cccc2)CCC1=NN=NN1 with IC50=0.606 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	2011-11-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 21 21 21
Unit cell lengths	32.465, 53.881, 75.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.630 - 1.040
R-factor	0.1606
Rwork	0.159
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.027
RMSD bond angle	2.450
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	1.070
High resolution limit [Å]	1.040	4.650	1.040
Rmerge	0.065	0.022	1.627
Rmeas	0.073	0.024	1.755
Total number of observations	420522
Number of reflections	62165	824	4454
<I/σ(I)>	12.28	69.98	1.1
Completeness [%]	96.6	98.1	94.8
Redundancy	6.47	6.405	7.004
CC(1/2)	1.000	0.999	0.525

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