5TVV

Computationally Designed Fentanyl Binder - Fen49* Apo

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	2015-07-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976246
Spacegroup name	P 21 21 21
Unit cell lengths	54.760, 73.259, 137.558
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.861 - 1.790
R-factor	0.2049
Rwork	0.204
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qz3
RMSD bond length	0.005
RMSD bond angle	0.714
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (dev_2313)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.861	50.000	1.850
High resolution limit [Å]	1.790	3.860	1.790
Rmerge	0.110	0.031
Number of reflections	52362
<I/σ(I)>	13.528	51.553	1.538
Completeness [%]	98.5	100	92.8
Redundancy	7.8	8.5	5.9
CC(1/2)		1.000	0.573

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