2W2D
Crystal Structure of a Catalytically Active, Non-toxic Endopeptidase Derivative of Clostridium botulinum Toxin A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-08-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.826, 1.55 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 78.365, 156.909, 211.651 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.110 - 2.590 |
| R-factor | 0.212 |
| Rwork | 0.212 |
| R-free | 0.25300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.680 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Rmerge | 0.110 | 0.550 |
| Number of reflections | 82260 | |
| <I/σ(I)> | 11.5 | 2 |
| Completeness [%] | 97.1 | 98.4 |
| Redundancy | 1.9 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | PROTEIN: 0.05 M HEPES PH 7.2 AND 0.2 M NACL MOTHER LIQUOR: 15% SUCROSE, 0.1 M TRIS PH 8.5, 1.5 M AMMONIUM SULPHATE. |
