7FY8

Crystal Structure of human FABP1 in complex with 2-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-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	2012-03-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.999880
Spacegroup name	C 1 2 1
Unit cell lengths	119.658, 75.081, 110.691
Unit cell angles	90.00, 94.38, 90.00

Refinement procedure

Resolution	42.530 - 2.230
R-factor	0.1986
Rwork	0.196
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.530	42.530	2.240
High resolution limit [Å]	2.210	6.130	2.210
Rmerge	0.061	0.031	0.562
Total number of observations	152972
Number of reflections	46522	2337	433
<I/σ(I)>	12.57	34.82	0.59
Completeness [%]	94.9	97	38.1
Redundancy	3.12	3.18	0.44

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