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 |