5TVY

Computationally Designed Fentanyl Binder - Fen49

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	2016-02-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.75141
Spacegroup name	P 1 21 1
Unit cell lengths	40.380, 79.568, 54.459
Unit cell angles	90.00, 101.38, 90.00

Refinement procedure

Resolution	44.333 - 1.000
R-factor	0.1082
Rwork	0.108
R-free	0.12150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Fen49 Computational Design with residues 63 85-95 and 116-122 removed
RMSD bond length	0.007
RMSD bond angle	1.058
Data reduction software	HKL-2000 (v708c)
Data scaling software	HKL-2000 (v708c)
Phasing software	PHASER (2.7.0)
Refinement software	PHENIX (dev_2841)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.333	50.000	1.020
High resolution limit [Å]	1.000	2.710	1.000
Rmerge	0.058	0.023	0.973
Number of reflections	181340
<I/σ(I)>	6.6	54.12	0.89
Completeness [%]	100.0	100	99.9
Redundancy	4.5	4.7	3.7
CC(1/2)		0.999	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293.15	1ul of protein at 20mg/ml mixed with 1ul of mother liquor, plus 0.2ul of a seed stock made from a previous crystallization drop. Crystallization condition is 0.1M Citric Acid pH 3.5, 25% PEG 3350.