7G05

Crystal Structure of human FABP4 in complex with 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol, i.e. SMILES C(C(F)(F)F)(C(F)(F)F)(c1cc(c(c(c1)Cl)O)Cl)O with IC50=12 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	2012-02-05
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	P 21 21 21
Unit cell lengths	32.407, 54.071, 75.161
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.580 - 0.950
R-factor	0.1425
Rwork	0.141
R-free	0.16590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.021
RMSD bond angle	2.185
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0018)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.580	37.580	0.970
High resolution limit [Å]	0.950	4.250	0.950
Rmerge	0.039	0.017	1.096
Rmeas	0.043	0.019	1.187
Total number of observations	545627
Number of reflections	82836	1080	5966
<I/σ(I)>	16.78	76.07	1.54
Completeness [%]	98.5	99.3	96.9
Redundancy	6.53	6.059	6.702
CC(1/2)	1.000	1.000	0.683

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