7RJI
BthTX-II variant b, from Bothrops jararacussu venom, complexed with stearic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2016-11-25 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.45859 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 83.036, 83.036, 124.830 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.630 - 1.710 |
| R-factor | 0.199 |
| Rwork | 0.198 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oqd |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS (20210323) |
| Data scaling software | XDS (20210323) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.810 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Rmeas | 0.100 | 2.382 |
| Number of reflections | 34802 | 5598 |
| <I/σ(I)> | 17.26 | 1.16 |
| Completeness [%] | 99.8 | 99.1 |
| Redundancy | 17.7 | 13.5 |
| CC(1/2) | 0.999 | 0.564 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7.5 | 291 | 0.1 M HEPES pH 7.5, 22% polyacrylic acid 5100 (w/v), 20 mM MgCl2, 0.8 mg/mL a-Tocopherol phosphate disodium salt |
