7FW0

Crystal Structure of human FABP4 in complex with 3-methyl-2-(2,4,5-trichlorophenyl)sulfanylbutanoic acid, i.e. SMILES c1(c(cc(c(c1)Cl)S[C@@H](C(=O)O)C(C)C)Cl)Cl with IC50=3.5 microM

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	32.445, 53.800, 74.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.700 - 1.120
R-factor	0.1482
Rwork	0.147
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.022
RMSD bond angle	2.162
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]	43.700	43.700	1.150
High resolution limit [Å]	1.120	5.020	1.120
Rmerge	0.036	0.030	0.885
Rmeas	0.048	0.032	0.937
Total number of observations	616600
Number of reflections	50047	676	3239
<I/σ(I)>	17.43	70.41	2.5
Completeness [%]	98.2	99.6	87.3
Redundancy	6.09	12.209	9.061
CC(1/2)	1.000	0.999	0.780

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