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 |