7FXI

Crystal Structure of human FABP4 in complex with rac-(1R,3S)-2,2-dimethyl-3-[(2-phenylphenyl)carbamoyl]cyclopropane-1-carboxylic acid, i.e. SMILES C(=O)(O)[C@@H]1[C@H](C(=O)Nc2ccccc2c2ccccc2)C1(C)C with IC50=0.582 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	2010-09-19
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	33.816, 55.013, 74.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.010 - 1.510
R-factor	0.2099
Rwork	0.209
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.404
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0081)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.010	37.010	1.550
High resolution limit [Å]	1.510	6.750	1.510
Rmerge	0.056	0.025	1.371
Rmeas	0.061	0.028	1.486
Total number of observations	134808
Number of reflections	21828	305	1607
<I/σ(I)>	14.11	34.44	1.3
Completeness [%]	97.3	99.3	98.5
Redundancy	6.176	5.757	6.643
CC(1/2)	0.999	0.999	0.544

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