6MQF
Myotoxin II from Bothrops moojeni complexed with Acetylsalicylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-17 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.459 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.553, 65.540, 55.121 |
| Unit cell angles | 90.00, 92.72, 90.00 |
Refinement procedure
| Resolution | 18.884 - 1.693 |
| R-factor | 0.1805 |
| Rwork | 0.179 |
| R-free | 0.21830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6b80 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.216 |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.8.0) |
| Refinement software | PHENIX (1.12) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.060 | 55.060 | 1.780 |
| High resolution limit [Å] | 1.690 | 5.350 | 1.690 |
| Rmerge | 0.049 | 0.042 | 0.382 |
| Rmeas | 0.059 | 0.050 | 0.463 |
| Rpim | 0.032 | 0.027 | 0.257 |
| Total number of observations | 3309 | 12793 | |
| Number of reflections | 29583 | 981 | 4104 |
| <I/σ(I)> | 16.3 | 30.5 | 3.2 |
| Completeness [%] | 94.5 | 95.4 | 89.8 |
| Redundancy | 3.3 | 3.4 | 3.1 |
| CC(1/2) | 0.995 | 0.979 | 0.885 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | PEG4000, Isopropanol, Sodium Citrate |
