7LYE
Myotoxin I from Bothrops moojeni co-crystallized with synthetic inhibitor Varespladib (LY315920)
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 | 2018-12-12 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.425 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 60.749, 128.595, 67.790 |
| Unit cell angles | 90.00, 106.60, 90.00 |
Refinement procedure
| Resolution | 32.483 - 1.758 |
| R-factor | 0.1948 |
| Rwork | 0.194 |
| R-free | 0.22560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ce2 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.13-2998) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.483 | 1.820 |
| High resolution limit [Å] | 1.758 | 1.758 |
| Rmerge | 0.058 | 0.147 |
| Rmeas | 0.064 | 0.159 |
| Rpim | 0.025 | 0.604 |
| Number of reflections | 328716 | 49048 |
| <I/σ(I)> | 19.98 | 1.24 |
| Completeness [%] | 99.1 | 97.7 |
| Redundancy | 6.7 | 6.8 |
| CC(1/2) | 0.999 | 0.584 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 32% w/v PEG4000, 0.1 M Tris HCl, 0.1 M lithium sulfate |
