7G10

Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 1-[(4-chloro-2-phenoxyphenyl)methyl]-4-hydroxypyridin-2-one, i.e. SMILES OC1=CC(=O)N(C=C1)Cc1ccc(cc1Oc1ccccc1)Cl with IC50=0.115 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	2011-02-26
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	32.532, 53.972, 74.911
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.460 - 1.260
R-factor	0.1664
Rwork	0.164
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.020
RMSD bond angle	2.127
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.460	37.460	1.290
High resolution limit [Å]	1.260	5.630	1.260
Rmerge	0.071	0.028	1.452
Rmeas	0.078	0.030	1.619
Total number of observations	204563
Number of reflections	35798	489	2438
<I/σ(I)>	12.15	43.8	1.18
Completeness [%]	98.1	99.2	91.8
Redundancy	5.714	5.775	4.901
CC(1/2)	0.999	0.999	0.509

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