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 |
