6EKT
Structure of P47 from Clostridium botulinum A2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 153.470, 38.927, 82.761 |
| Unit cell angles | 90.00, 107.95, 90.00 |
Refinement procedure
| Resolution | 39.370 - 1.750 |
| R-factor | 0.1998 |
| Rwork | 0.198 |
| R-free | 0.23710 |
| Structure solution method | SAD |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.336 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.370 | 39.370 | 1.850 |
| High resolution limit [Å] | 1.750 | 5.200 | 1.750 |
| Rmerge | 0.041 | 0.012 | 0.900 |
| Rmeas | 0.050 | 0.016 | 1.115 |
| Number of reflections | 46996 | 1851 | 7420 |
| <I/σ(I)> | 16.5 | 57.75 | 1.52 |
| Completeness [%] | 98.4 | 95.7 | 97.1 |
| Redundancy | 2.716 | 2.6 | 2.682 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 295 | 0.2 M Ammonium Acetate, 0.1 M BisTris, 22-31% PEG3000 (+/- 10 mM BaCl2) |
