7FZZ

Crystal Structure of human FABP4 in complex with 3-[(2,4-dichloro-5-methylphenyl)sulfonylamino]thiophene-2-carboxamide, i.e. SMILES C1(=C(SC=C1)C(=O)N)NS(=O)(=O)c1c(cc(c(c1)C)Cl)Cl with IC50=0.199 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	2011-10-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	32.448, 53.902, 74.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.450 - 1.120
R-factor	0.1354
Rwork	0.134
R-free	0.15520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.018
RMSD bond angle	2.082
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]	37.460	37.450	1.150
High resolution limit [Å]	1.120	5.020	1.120
Rmerge	0.040	0.026	0.200
Rmeas	0.038	0.028	0.226
Total number of observations	306773
Number of reflections	50766	671	3387
<I/σ(I)>	21.45	56.85	7.84
Completeness [%]	99.3	98.8	91.5
Redundancy	6.11	5.87	4.587
CC(1/2)	0.999	0.999	0.966

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