7G1W

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES C(=O)(Nc1cc(cc(c1)Cl)Cl)CC(CC(=O)O)(C)C with IC50=4.4 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 2 21 21
Unit cell lengths	32.212, 53.015, 72.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.800 - 1.340
R-factor	0.2023
Rwork	0.201
R-free	0.23760
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 (5.7.0018)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.780	42.800	1.370
High resolution limit [Å]	1.340	5.990	1.340
Rmerge	0.096	0.028	1.500
Rmeas	0.109	0.031	1.635
Total number of observations	176814
Number of reflections	28626	376	2037
<I/σ(I)>	9.57	40.22	1.19
Completeness [%]	99.9	95.7	100
Redundancy	6.22	5.181	6.381
CC(1/2)	0.999	0.999	0.437

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