6XCD
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 22
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-06-14 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.91989 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.849, 66.878, 65.132 |
Unit cell angles | 90.00, 98.41, 90.00 |
Refinement procedure
Resolution | 29.680 - 1.920 |
R-factor | 0.228 |
Rwork | 0.225 |
R-free | 0.27570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bon |
RMSD bond length | 0.002 |
RMSD bond angle | 0.470 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX (1.14_3260) |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.680 | 1.970 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.072 | 0.597 |
Number of reflections | 32091 | 1881 |
<I/σ(I)> | 7.5 | 1.3 |
Completeness [%] | 97.3 | |
Redundancy | 3.3 | |
CC(1/2) | 0.994 | 0.856 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 290 | 0.3 - 0.45 M ammonium tartrate dibasic, 15 - 25% PEG 3350 |