8DA0
Crystal structure of Mamba alpha-neurotoxin in complex with Centi-3FTX-D09 antibody
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.703, 145.537, 64.207 |
| Unit cell angles | 90.00, 104.90, 90.00 |
Refinement procedure
| Resolution | 29.780 - 2.200 |
| R-factor | 0.1975 |
| Rwork | 0.196 |
| R-free | 0.24850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Model found by BALBES software using input sequence |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.529 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 4.730 | 2.200 |
| Rmerge | 0.241 | 0.121 | 0.630 |
| Rmeas | 0.296 | 0.147 | 0.841 |
| Rpim | 0.168 | 0.083 | 0.552 |
| Total number of observations | 138319 | ||
| Number of reflections | 50268 | 5170 | 4272 |
| <I/σ(I)> | 5.6 | ||
| Completeness [%] | 94.7 | 95.7 | 80.8 |
| Redundancy | 2.8 | 3.1 | 1.7 |
| CC(1/2) | 0.964 | 0.543 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1M Tris pH 8.5, 10% PEG4000, 50mM Proline |
