5UR9

Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-27
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	68.990, 78.110, 78.830
Unit cell angles	61.66, 69.61, 78.01

Refinement procedure

Resolution	40.760 - 2.198
R-factor	0.198676383641
Rwork	0.197
R-free	0.23686
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lkp
RMSD bond length	0.008
RMSD bond angle	0.969
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.940	2.320
High resolution limit [Å]	2.198	2.198
Rmerge	0.056	0.386
Number of reflections	63855	8986
<I/σ(I)>	11.2	2.3
Completeness [%]	92.5	89
Redundancy	2.6	2.5
CC(1/2)	0.998	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES, pH 7.5, 2% polyethylene glycol 400, and 2.1 M ammonium sulfate 15