7G0T

Crystal Structure of human FABP4 in complex with 1-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid, i.e. SMILES C1(NC(=O)Nc2c(cc(cc2)Cl)C(F)(F)F)(CCCC1)C(=O)O with IC50=2.54561 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	2012-03-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.700010
Spacegroup name	P 21 21 21
Unit cell lengths	35.599, 54.690, 73.636
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.810 - 1.650
R-factor	0.2066
Rwork	0.205
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.016
RMSD bond angle	1.896
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0018)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.820	36.810	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.070	0.031	1.321
Rmeas	0.075	0.035	1.484
Total number of observations	79470
Number of reflections	16066	249	1090
<I/σ(I)>	11.39	35.45	1.32
Completeness [%]	89.3	98.8	82.8
Redundancy	4.46	5.394	4.363
CC(1/2)	0.998	0.999	0.490

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