7FXD

Crystal Structure of human 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	2010-12-07
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	F 4 3 2
Unit cell lengths	154.457, 154.457, 154.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.570 - 2.440
R-factor	0.2288
Rwork	0.226
R-free	0.27950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.290
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.9.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.570	46.570	2.500
High resolution limit [Å]	2.440	10.920	2.440
Rmerge	0.113	0.029	1.601
Rmeas	0.114	0.030	1.654
Total number of observations	223463
Number of reflections	6315	103	450
<I/σ(I)>	31.02	79.62	1.73
Completeness [%]	99.9	97.2	100
Redundancy	35.386	22.019	15.851
CC(1/2)	1.000	1.000	0.758

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