7FY0

Crystal Structure of human FABP5 in complex with (2R)-1-[(3,5-dichloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid, i.e. SMILES c1(cc(cc(c1c1ccccc1)Cl)Cl)NC(=O)N1CCC[C@@H]1C(=O)O with IC50=18 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	2011-05-07
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 43 21 2
Unit cell lengths	63.091, 63.091, 75.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.610 - 1.340
R-factor	0.168
Rwork	0.167
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.758
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]	44.610	44.610	1.370
High resolution limit [Å]	1.340	5.990	1.340
Rmerge	0.045	0.029	1.970
Rmeas	0.046	0.031	2.056
Total number of observations	435765
Number of reflections	34713	485	2515
<I/σ(I)>	19.04	62.77	1.18
Completeness [%]	100.0	99.6	100
Redundancy	12.64	11.006	12.115
CC(1/2)	1.000	0.999	0.546

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