7G08

Crystal Structure of human FABP4 in complex with 2-(3-chloro-2-methylanilino)benzoic acid, i.e. SMILES c1(c(cccc1)C(=O)O)Nc1c(c(ccc1)Cl)C with IC50=0.482076 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	2011-08-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 21 21 21
Unit cell lengths	32.575, 53.974, 75.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.840 - 0.990
R-factor	0.151
Rwork	0.150
R-free	0.17440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.020
RMSD bond angle	2.117
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]	43.840	43.840	1.020
High resolution limit [Å]	0.990	4.430	0.990
Rmerge	0.038	0.016	1.314
Rmeas	0.041	0.018	1.429
Total number of observations	483255
Number of reflections	72715	963	4999
<I/σ(I)>	17.67	83.99	1.29
Completeness [%]	97.5	99.1	91.9
Redundancy	6.52	5.798	6.321
CC(1/2)	1.000	1.000	0.541

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