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6D0T

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

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 5.0.1
Synchrotron siteALS
Beamline5.0.1
Temperature [K]100
Detector technologyCCD
Collection date2015-10-13
DetectorADSC QUANTUM 315r
Wavelength(s)0.97741
Spacegroup nameP 1 21 1
Unit cell lengths55.760, 32.270, 81.650
Unit cell angles90.00, 100.64, 90.00
Refinement procedure
Resolution27.807 - 1.630
R-factor0.1531
Rwork0.151
R-free0.18400
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)Computationally Designed Model
RMSD bond length0.010
RMSD bond angle1.059
Data reduction softwarexia2 (0.3.8.0)
Data scaling softwarexia2 (0.3.8.0)
Phasing softwarePHASER (2.5.6)
Refinement softwarePHENIX ((1.10.1_2155: ???))
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]27.81027.8101.670
High resolution limit [Å]1.6307.2901.630
Rmerge0.0580.0240.653
Rmeas0.0770.0310.884
Rpim0.0380.0160.433
Number of reflections361594532648
<I/σ(I)>13.135.51.9
Completeness [%]99.898.699.8
Redundancy43.74.1
CC(1/2)0.9990.9980.661
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP5298.150.1M Bis-Tris pH 5.0, 2M Ammonium sulfate

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