6F47
Crystal structure of the catalytic domain of botulinum neurotoxin X
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 | 2016-05-04 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.340, 86.732, 93.079 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.450 - 1.350 |
R-factor | 0.14458 |
Rwork | 0.143 |
R-free | 0.17617 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1epw |
RMSD bond length | 0.009 |
RMSD bond angle | 1.353 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 63.450 | 1.370 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.083 | 0.981 |
Rmeas | 0.098 | 1.230 |
Rpim | 0.053 | 0.738 |
Number of reflections | 98954 | 3303 |
<I/σ(I)> | 9.2 | 1 |
Completeness [%] | 99.8 | 64.8 |
Redundancy | 6.3 | 3.9 |
CC(1/2) | 0.997 | 0.417 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 294 | PEG1500, MMT |