7FYR

Crystal Structure of human FABP4 in complex with 5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione, i.e. SMILES C1(c2cc(c(cc2)Cl)Cl)(C(=O)NC(=S)NC1=O)C with IC50=3.3 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	32.513, 53.769, 75.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.730 - 1.050
R-factor	0.1507
Rwork	0.149
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.340
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	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmerge	0.051	0.015	1.388
Rmeas	0.057	0.017	1.505
Total number of observations	408310
Number of reflections	62285	810	4506
<I/σ(I)>	14.12	76.1	1.21
Completeness [%]	100.0	99.8	99.9
Redundancy	6.58	5.922	6.662
CC(1/2)	1.000	1.000	0.545

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