5MK6
Crystal structure of the receptor-binding domain of botulinum neurotoxin A1 (crystal form 1)
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 | 2014-12-15 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97949 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.770, 107.320, 107.600 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.048 - 1.450 |
R-factor | 0.1776 |
Rwork | 0.176 |
R-free | 0.22110 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.442 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.050 | 4.480 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 78738 | |
<I/σ(I)> | 6.9 | 1.1 |
Completeness [%] | 95.9 | 95.1 |
Redundancy | 3.3 | 2.7 |
CC(1/2) | 0.997 | 0.357 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4 | 289.15 | 0.1 M MIB, 25% w/v PEG 1500 |