7FX7

Crystal Structure of human FABP4 with binding site mutated to FABP5 in complex with 5-methylsulfanyl-2-[(4-phenylmethoxy-1H-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol, i.e. SMILES n1c(c(cnc1SCC1=NNc2c1c(OCc1ccccc1)ccc2)SC)O with IC50=0.372 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	2011-10-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 2 21 21
Unit cell lengths	32.224, 52.943, 72.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.720 - 1.120
R-factor	0.1714
Rwork	0.169
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	2.020
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]	42.720	42.720	1.150
High resolution limit [Å]	1.120	5.010	1.120
Rmerge	0.086	0.026	1.148
Rmeas	0.090	0.029	1.293
Total number of observations	290076
Number of reflections	47981	640	3185
<I/σ(I)>	10.77	45.39	1.39
Completeness [%]	99.2	98.9	89.4
Redundancy	6.08	6.088	4.537
CC(1/2)	0.999	0.999	0.412

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