7FZS

Crystal Structure of human FABP4 in complex with 6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid, i.e. SMILES c1(ccc2c(c1)c(c(c(n2)C)C(=O)O)Cc1c(cccc1)Cl)Cl with IC50=0.105 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	2010-10-04
Detector	PSI PILATUS 6M
Wavelength(s)	0.800000
Spacegroup name	P 21 21 21
Unit cell lengths	32.655, 53.997, 74.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.790 - 1.040
R-factor	0.1525
Rwork	0.151
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.274
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]	43.790	43.790	1.070
High resolution limit [Å]	1.040	4.650	1.040
Rmerge	0.048	0.018	1.270
Rmeas	0.052	0.019	1.384
Total number of observations	412554
Number of reflections	64376	836	4701
<I/σ(I)>	16.11	66.23	1.37
Completeness [%]	99.8	99.5	99.8
Redundancy	6.409	6.278	6.311
CC(1/2)	1.000	1.000	0.626

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