7FZU

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-(indole-1-carbonylamino)benzoic acid, i.e. SMILES c12N(C(=O)Nc3c(cccc3)C(=O)O)C=Cc1cccc2 with IC50=18.1696 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	2011-07-16
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 2
Unit cell lengths	53.404, 72.606, 31.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.300 - 1.250
R-factor	0.1595
Rwork	0.158
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.888
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0112)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.300	36.300	1.280
High resolution limit [Å]	1.260	5.590	1.250
Rmerge	0.057	0.022	1.320
Rmeas	0.062	0.024	1.472
Total number of observations	215985
Number of reflections	34234	473	2489
<I/σ(I)>	13.39	55.51	1.18
Completeness [%]	99.8	99.4	98
Redundancy	6.3	5.594	5.039
CC(1/2)	0.999	0.999	0.453

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