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 |