6NX2

Crystal structure of computationally designed protein AAA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999933
Spacegroup name	C 1 2 1
Unit cell lengths	89.592, 51.650, 85.527
Unit cell angles	90.00, 110.48, 90.00

Refinement procedure

Resolution	44.040 - 2.300
R-factor	0.261
Rwork	0.259
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ROSETTA MODEL
RMSD bond length	0.005
RMSD bond angle	0.508
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (DEV_2611)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.000	2.340
High resolution limit [Å]	2.230	2.300
Number of reflections	16424
<I/σ(I)>	16.1	0.8
Completeness [%]	98.4	86.9
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277.15	10% w/v PEG 8000, 20% v/v ethylene glycol, 0.03 M of each halide (sodium fluoride, sodium bromide, sodium iodide), 0.1 M bicine/Trizma base pH 8.5