5TZO

Computationally Designed Fentanyl Binder - Fen49*-Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	80
Detector technology	CCD
Collection date	2015-07-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999878
Spacegroup name	P 21 21 21
Unit cell lengths	56.070, 73.250, 136.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.870 - 1.670
R-factor	0.1681
Rwork	0.166
R-free	0.20250
RMSD bond length	0.006
RMSD bond angle	0.842
Data reduction software	XDS
Phasing software	PHASER (2.5.6.)
Refinement software	PHENIX (dev_2463)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.870	1.730
High resolution limit [Å]	1.670	1.670
Rmerge	0.079	0.690
Number of reflections	65282
<I/σ(I)>	14.2	2.1
Completeness [%]	98.9	99.9
Redundancy	4.3	4.4
CC(1/2)		0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.8M sodium phosphate, 0.8M potassium phosphate, 0.1M HEPES pH 7.5