7G00

Crystal Structure of human FABP1 in complex with 2-[[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-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	2012-03-26
Detector	PSI PILATUS 6M
Wavelength(s)	0.999870
Spacegroup name	P 1 21 1
Unit cell lengths	78.698, 129.581, 115.914
Unit cell angles	90.00, 90.11, 90.00

Refinement procedure

Resolution	46.623 - 2.600
R-factor	0.2091
Rwork	0.207
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.107
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_989)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.620	46.623	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.087	0.023	1.033
Rmeas	0.104	0.028	1.216
Total number of observations	244750
Number of reflections	70716	815	5182
<I/σ(I)>	9.87	24.88	1.31
Completeness [%]	98.9	97	98.7
Redundancy	3.461	3.247	3.554
CC(1/2)	0.998	0.999	0.573

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