3OBT
Crystal structure of Botulinum neurotoxin serotype D ligand binding domain in complex with N-Acetylneuraminic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-10 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.232, 90.044, 93.518 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.1739 |
| Rwork | 0.172 |
| R-free | 0.22130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.002 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.860 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.067 | 0.026 | 0.526 |
| Number of reflections | 34615 | ||
| <I/σ(I)> | 10 | ||
| Completeness [%] | 98.0 | 99.9 | 95.2 |
| Redundancy | 6.9 | 7 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 291 | 7% PEG 10000, 0.1 M Hepes, pH 8.0, VAPOR DIFFUSION, temperature 291K |
