7G0U

Crystal Structure of human FABP4 in complex with 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-morpholin-4-ylpyrimidin-2-one, i.e. SMILES N1=C(C(=C(N(C1=O)C)O)Cc1cc(Cl)ccc1)N1CCOCC1 with IC50=1.5 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	32.565, 53.817, 74.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.730 - 1.120
R-factor	0.133
Rwork	0.131
R-free	0.16340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.026
RMSD bond angle	2.377
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	1.150
High resolution limit [Å]	1.120	5.010	1.120
Rmerge	0.036	0.026	0.308
Rmeas	0.038	0.029	0.344
Total number of observations	309583
Number of reflections	50593	678	3230
<I/σ(I)>	20.86	57.08	4.6
Completeness [%]	98.4	99.1	86.9
Redundancy	6.07	6.177	4.706
CC(1/2)	0.999	0.999	0.949

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