7FXC

Crystal Structure of human FABP4 in complex with 6-[(3,4-dichlorophenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one, i.e. SMILES N1(Cc2cc(c(cc2)Cl)Cl)S(=O)(=O)NC(=O)C=C1C with IC50=0.945 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	2010-12-18
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	32.147, 53.833, 75.311
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.790 - 1.120
R-factor	0.136
Rwork	0.135
R-free	0.15320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.025
RMSD bond angle	2.314
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.790	43.790	1.150
High resolution limit [Å]	1.120	5.010	1.120
Rmerge	0.035	0.025	0.213
Rmeas	0.038	0.028	0.238
Total number of observations	298569
Number of reflections	48725	675	2898
<I/σ(I)>	24.78	54.56	6.15
Completeness [%]	95.2	98.8	77.5
Redundancy	6.128	6.163	4.797
CC(1/2)	0.999	0.998	0.969

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