7G0P

Crystal Structure of human FABP4 in complex with 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid, i.e. SMILES N1(c2ccccc2)C(=S)SC(=N1)SCCCS(=O)(=O)O with IC50=5.6 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	2011-12-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	P 21 21 21
Unit cell lengths	32.497, 53.809, 75.109
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.800 - 1.020
R-factor	0.1423
Rwork	0.141
R-free	0.16830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.026
RMSD bond angle	2.842
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]	30.800	30.800	1.050
High resolution limit [Å]	1.020	4.560	1.020
Rmerge	0.035	0.014	1.045
Rmeas	0.037	0.015	1.141
Total number of observations	443656
Number of reflections	67911	879	4945
<I/σ(I)>	18.39	94.97	1.61
Completeness [%]	99.9	99.3	99.9
Redundancy	6.54	6.22	6.258
CC(1/2)	1.000	1.000	0.700

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