7FXT

Crystal Structure of human FABP4 in complex with N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide, i.e. SMILES c12=NSN=c2cccc1NS(=O)(=O)C1=C(SC(=C1)Cl)Cl with IC50=0.255 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	32.441, 53.778, 75.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.730 - 1.070
R-factor	0.1536
Rwork	0.152
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.455
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]	43.720	43.730	1.100
High resolution limit [Å]	1.070	4.790	1.070
Rmerge	0.074	0.034	1.448
Rmeas	0.083	0.038	1.589
Total number of observations	347599
Number of reflections	58847	775	4312
<I/σ(I)>	10.59	44.06	1.39
Completeness [%]	100.0	99.5	100
Redundancy	5.9	5.665	5.993
CC(1/2)	0.999	0.998	0.490

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