2NZ9
Crystal structure of botulinum neurotoxin type A complexed with monoclonal antibody AR2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-01-01 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 97.965, 197.596, 146.105 |
| Unit cell angles | 90.00, 91.18, 90.00 |
Refinement procedure
| Resolution | 40.000 - 3.790 |
| R-factor | 0.227 |
| Rwork | 0.224 |
| R-free | 0.27800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bta |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.569 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 3.630 |
| High resolution limit [Å] | 3.500 | 3.500 |
| Rmerge | 0.130 | |
| Number of reflections | 214725 | |
| <I/σ(I)> | 8.9 | 1.7 |
| Completeness [%] | 86.5 | 59 |
| Redundancy | 3.5 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 297 | 8% PEG 20000, 8% PEG 550 MME, 200 mM calcium acetate, 100 mM sodium acetate, pH 5.60, VAPOR DIFFUSION, SITTING DROP, temperature 297K |
