5BQN
Crystal structure of the LHn fragment of botulinum neurotoxin type D, mutant H233Y E230Q
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-10-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 173.545, 173.545, 222.191 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 150.000 - 2.300 |
| R-factor | 0.22144 |
| Rwork | 0.220 |
| R-free | 0.24670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fpq |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.517 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 150.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.049 | 1.090 |
| Number of reflections | 86306 | |
| <I/σ(I)> | 13 | 0.5 |
| Completeness [%] | 98.8 | 97.7 |
| Redundancy | 3.7 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289.1 | 30 % v/v pentaerythritol ethoxylate (15/4 EO/OH), 0.1 M HEPES 7.5, 6 % w/v polyvinylpyrrolidone |
