5URA

Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-12
Detector	RAYONIX MX-225
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	53.840, 73.330, 70.530
Unit cell angles	90.00, 92.98, 90.00

Refinement procedure

Resolution	36.252 - 1.850
R-factor	0.180937689518
Rwork	0.180
R-free	0.20622
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fdq
RMSD bond length	0.004
RMSD bond angle	0.675
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]	53.770	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.107	0.551
Number of reflections	46797	6795
<I/σ(I)>		2.3
Completeness [%]		100
Redundancy		3.7
CC(1/2)		0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris, pH8.5, 0.1 M lithium sulfate, and 33% polyethylene glycol 4000