6G5F
Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-01 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.928 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 176.078, 356.419, 103.939 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.500 - 2.500 |
| R-factor | 0.2032 |
| Rwork | 0.202 |
| R-free | 0.23182 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1epw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.171 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.500 | 2.540 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.100 | 0.947 |
| Rmeas | 0.117 | 1.124 |
| Rpim | 0.061 | 0.598 |
| Number of reflections | 113032 | 5535 |
| <I/σ(I)> | 11 | 1.8 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 7.1 | 6.7 |
| CC(1/2) | 0.992 | 0.492 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 1.1 M sodium malonate dibasic monohydrate, HEPES pH 7.0, 0.5% v/v Jeffamine ED-2003 |
