7G0E

Crystal Structure of human FABP5 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1CCC2=C(C1)C(=C(S2)NC(=O)C1=C(C(=O)O)CCC1)C(=O)OCC with IC50=1.1 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	2010-12-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.800000
Spacegroup name	P 43 21 2
Unit cell lengths	62.344, 62.344, 75.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 1.110
R-factor	0.1637
Rwork	0.162
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.027
RMSD bond angle	2.239
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.110	48.110	1.140
High resolution limit [Å]	1.110	4.960	1.110
Rmerge	0.050	0.017	1.404
Rmeas	0.052	0.018	1.504
Total number of observations	730151
Number of reflections	59222	795	4133
<I/σ(I)>	24.54	101.21	1.28
Completeness [%]	99.5	99.5	95.3
Redundancy	12.329	11.001	7.746
CC(1/2)	1.000	1.000	0.486

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