6D0T

De novo design of a fluorescence-activating beta barrel - BB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97741
Spacegroup name	P 1 21 1
Unit cell lengths	55.760, 32.270, 81.650
Unit cell angles	90.00, 100.64, 90.00

Refinement procedure

Resolution	27.807 - 1.630
R-factor	0.1531
Rwork	0.151
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computationally Designed Model
RMSD bond length	0.010
RMSD bond angle	1.059
Data reduction software	xia2 (0.3.8.0)
Data scaling software	xia2 (0.3.8.0)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.810	27.810	1.670
High resolution limit [Å]	1.630	7.290	1.630
Rmerge	0.058	0.024	0.653
Rmeas	0.077	0.031	0.884
Rpim	0.038	0.016	0.433
Number of reflections	36159	453	2648
<I/σ(I)>	13.1	35.5	1.9
Completeness [%]	99.8	98.6	99.8
Redundancy	4	3.7	4.1
CC(1/2)	0.999	0.998	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298.15	0.1M Bis-Tris pH 5.0, 2M Ammonium sulfate