7FX2

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

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	2012-08-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	P 2 21 21
Unit cell lengths	31.981, 52.826, 72.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.110 - 1.470
R-factor	0.166
Rwork	0.162
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.849
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.110	36.110	1.510
High resolution limit [Å]	1.470	6.570	1.470
Rmerge	0.094	0.028	1.505
Rmeas	0.113	0.031	1.630
Total number of observations	140082
Number of reflections	21535	297	1564
<I/σ(I)>	10.86	41.01	1.18
Completeness [%]	100.0	99.3	99.9
Redundancy	6.53	5.276	6.732
CC(1/2)	0.999	0.999	0.435

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