6G5G
Crystal structure of an engineered Botulinum Neurotoxin type B mutant E1191M/S1199Y in complex with human synaptotagmin 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-05-05 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 166.600, 211.050, 120.320 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.500 - 2.000 |
| R-factor | 0.19133 |
| Rwork | 0.190 |
| R-free | 0.22339 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1epw |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.251 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.500 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.113 | 1.399 |
| Rmeas | 0.134 | 1.652 |
| Rpim | 0.071 | 0.866 |
| Number of reflections | 142330 | 7015 |
| <I/σ(I)> | 9.8 | |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.6 | 6.7 |
| CC(1/2) | 0.998 | 0.499 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 0.2 M magnesium chloride, Tris pH 7.0, 10% w/v PEG 8000 |
