6N9H

De novo designed homo-trimeric amantadine-binding protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97926
Spacegroup name	P 63
Unit cell lengths	49.986, 49.986, 67.339
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.431 - 1.039
R-factor	0.1972
Rwork	0.196
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	De novo design model ABP
RMSD bond length	0.014
RMSD bond angle	1.371
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (dev_1616)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.431	1.065
High resolution limit [Å]	1.039	1.039
Rmerge	0.056	0.263
Number of reflections	45841	2897
<I/σ(I)>	62.1
Completeness [%]	99.9
Redundancy	18.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293.15	0.1 M citric acid, pH 4.0, 20% PEG6000