7FZP

Crystal Structure of human FABP4 in complex with 6-[(4-chlorophenyl)methylsulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one, i.e. SMILES c1c(ccc(c1)Cl)CSCC1=CC(=O)NC(=S)N1 with IC50=0.890 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	2011-12-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.000020
Spacegroup name	P 21 21 21
Unit cell lengths	32.509, 53.906, 75.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.810 - 1.120
R-factor	0.1331
Rwork	0.132
R-free	0.15820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.027
RMSD bond angle	2.426
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]	43.820	43.810	1.150
High resolution limit [Å]	1.120	5.020	1.120
Rmerge	0.036	0.033	0.203
Rmeas	0.038	0.037	0.228
Total number of observations	313012
Number of reflections	51151	682	3417
<I/σ(I)>	24.76	54.3	7.15
Completeness [%]	99.4	99.4	91.8
Redundancy	6.11	6.07	4.583
CC(1/2)	0.999	0.998	0.971

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