7FWI

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	2010-11-30
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	54.431, 38.443, 80.320
Unit cell angles	90.00, 100.60, 90.00

Refinement procedure

Resolution	39.470 - 2.000
R-factor	0.2295
Rwork	0.227
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.930	40.930	2.040
High resolution limit [Å]	1.990	5.510	1.990
Rmerge	0.161	0.058	0.781
Total number of observations	131660
Number of reflections	22364	1120	1286
<I/σ(I)>	4.69	11.84	1.06
Completeness [%]	98.0	97.6	97
Redundancy	3.29	3.09	3.39

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