6XCE
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 53
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER IMUS MICROFOCUS |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-10-17 |
| Detector | APEX II CCD |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.062, 66.502, 65.107 |
| Unit cell angles | 90.00, 98.42, 90.00 |
Refinement procedure
| Resolution | 29.550 - 2.500 |
| R-factor | 0.2622 |
| Rwork | 0.257 |
| R-free | 0.31030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bon |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.545 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX (1.14_3260) |
| Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.550 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.200 | 0.578 |
| Number of reflections | 14436 | 1233 |
| <I/σ(I)> | 7.1 | 1.6 |
| Completeness [%] | 95.3 | 83.1 |
| Redundancy | 6.7 | 4 |
| CC(1/2) | 0.960 | 0.740 |
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 |
