4ZJX
Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with a Novel Cyclic Peptide Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.889, 66.367, 64.863 |
| Unit cell angles | 90.00, 98.51, 90.00 |
Refinement procedure
| Resolution | 42.830 - 1.940 |
| R-factor | 0.18 |
| Rwork | 0.177 |
| R-free | 0.22900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3bwi |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.867 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.020 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.136 | 0.450 |
| Number of reflections | 28926 | |
| <I/σ(I)> | 9.3 | 1.5 |
| Completeness [%] | 91.8 | 59.3 |
| Redundancy | 12.5 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 25% PEG 3350, BIs-Tris and Lithium Sulfate |
