7G0C

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-methoxyacetic acid, i.e. SMILES c1c(c(c(cc1)OCc1ccccc1Cl)OCc1c(cccc1)Cl)[C@@H](C(=O)O)OC 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	2011-08-14
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 2 21 21
Unit cell lengths	32.107, 52.905, 72.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.110 - 1.140
R-factor	0.1677
Rwork	0.165
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.017
RMSD bond angle	1.968
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.100	36.110	1.170
High resolution limit [Å]	1.140	5.100	1.140
Rmerge	0.093	0.036	1.602
Rmeas	0.102	0.040	1.758
Total number of observations	279601
Number of reflections	45671	612	3315
<I/σ(I)>	7.39	30.08	1.44
Completeness [%]	99.8	99.5	99.7
Redundancy	6.17	5.889	5.883
CC(1/2)	0.998	0.999	0.481

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